<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Kapoor, Iti</style></author><author><style face="normal" font="default" size="100%">Schoen, Eva-Maria</style></author><author><style face="normal" font="default" size="100%">Bachl, Jurgen</style></author><author><style face="normal" font="default" size="100%">Kuehbeck, Dennis</style></author><author><style face="normal" font="default" size="100%">Cativiela, Carlos</style></author><author><style face="normal" font="default" size="100%">Saha, Subhadeep</style></author><author><style face="normal" font="default" size="100%">Banerjee, Rahul</style></author><author><style face="normal" font="default" size="100%">Roelens, Stefano</style></author><author><style face="normal" font="default" size="100%">Juan Marrero-Tellado, Jose</style></author><author><style face="normal" font="default" size="100%">Diaz, David Diaz</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Competition between gelation and crystallisation of a peculiar multicomponent liquid system based on ammonium salts</style></title><secondary-title><style face="normal" font="default" size="100%">Soft Matter</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2012</style></year><pub-dates><date><style  face="normal" font="default" size="100%">FEB</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">12</style></number><publisher><style face="normal" font="default" size="100%">ROYAL SOC CHEMISTRY</style></publisher><pub-location><style face="normal" font="default" size="100%">THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND</style></pub-location><volume><style face="normal" font="default" size="100%">8</style></volume><pages><style face="normal" font="default" size="100%">3446-3456</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;An exemplar competition between gelation and crystallisation phenomena was examined with an unusual synergistic multicomponent (organo) gelator solution (MGS), which consists of a well-defined methanolic solution of (1R, 2R)-1,2-diaminocyclohexane L-tartrate containing 2.4 equiv. of concentrated hydrochloric acid. The optimal composition of the MGS was determined through meticulous solubility, gelation and structural studies, which support a transient gelation mechanism based on the kinetic self-assembly of the tartrate salt driven by hydrogen-bonding interactions, involving ammonium nitrogen donors and hydroxyl oxygen acceptors, and electrostatic interactions. The hydrochloric acid is involved in the solubilisation of the salt through an ionic dissociation-exchange process, which ends up with the formation-precipitation of (1R, 2R)-1,2-diaminocyclohexane dihydrochloride. As a consequence, an irreversible destruction of the gel takes place, which indicates the metastable nature of this phase that cannot be accessed from the thermodynamically equilibrated state. Gelation of a variety of oxygenated and nitrogenated solvents with moderate polarity occurred efficiently using extremely low MGS concentrations at low temperatures, and the gel phase was confirmed by dynamic rheological measurements. Several features make the described MGS unique: (1) it is a multicomponent solution where each component and its stoichiometry play a key role in the reproducible formation and stabilization of the gels; (2) it is formed by simple, small, and commercially available chiral building blocks (dissolved in a well-defined solvent system), which are easily amenable for further modifications; (3) the gelation phenomenon takes place efficiently at low temperature upon warming up the isotropic solution, conversely to the typical gel preparation protocol; and (4) the formed organogels are not thermoreversible despite the non-covalent interactions that characterize the 3D-network.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">12</style></issue><work-type><style face="normal" font="default" size="100%">Article</style></work-type><custom3><style face="normal" font="default" size="100%">Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">3.909</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Ghosh, Munmun</style></author><author><style face="normal" font="default" size="100%">Mallick, Arijit</style></author><author><style face="normal" font="default" size="100%">Diaz, David Diaz</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Crystal structure of (2S, 4R)-2-benzyl 1-tert-butyl 4-(tosyloxy)pyrrolidine-1,2-dicarboxylate, C24H29NO7S</style></title><secondary-title><style face="normal" font="default" size="100%">Zeitschrift Fur Kristallographie-New Crystal Structures</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2012</style></year><pub-dates><date><style  face="normal" font="default" size="100%">SEP</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">3</style></number><publisher><style face="normal" font="default" size="100%">OLDENBOURG VERLAG</style></publisher><pub-location><style face="normal" font="default" size="100%">LEKTORAT MINT, POSTFACH 80 13 60, D-81613 MUNICH, GERMANY</style></pub-location><volume><style face="normal" font="default" size="100%">227</style></volume><pages><style face="normal" font="default" size="100%">361-362</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;{C24H29NO7S, triclinic, P1 (no. 1)&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">3</style></issue><custom3><style face="normal" font="default" size="100%">Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">0.103
</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Mallick, Arijit</style></author><author><style face="normal" font="default" size="100%">Schoen, Eva-Maria</style></author><author><style face="normal" font="default" size="100%">Panda, Tamas</style></author><author><style face="normal" font="default" size="100%">Sreenivas, K.</style></author><author><style face="normal" font="default" size="100%">Diaz, David Diaz</style></author><author><style face="normal" font="default" size="100%">Banerjee, Rahul</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Fine-tuning the balance between crystallization and gelation and enhancement of CO2 uptake on functionalized calcium based MOFs and metallogels</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Materials Chemistry</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2012</style></year><pub-dates><date><style  face="normal" font="default" size="100%">MAY</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">30</style></number><publisher><style face="normal" font="default" size="100%">ROYAL SOC CHEMISTRY</style></publisher><pub-location><style face="normal" font="default" size="100%">THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND</style></pub-location><volume><style face="normal" font="default" size="100%">22</style></volume><pages><style face="normal" font="default" size="100%">14951-14963</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;The synthesis, structure, gas adsorption and catalytic properties of a new 3D porous, crystalline metal-organic framework (Ca-5TIA-MOF) as well as stable viscoelastic metallogels (Ca-5TIA-Gel) are reported. Remarkably, the preparation of both types of materials can be carried out starting from the same organic ligand (i.e. 5-(1,2,4-triazoleyl) isophthalic acid (5TIA)), divalent metal ion (i.e. Ca(II)) and organic solvent (i.e. DMF). In this particular case, the presence of water in the solvent system favors the formation of a crystalline MOF, whereas a pure organic solvent induces gelation. The characterization of the materials was carried out using a series of techniques including XRD, FT-IR, TGA, TEM, SEM, SAXS and dynamic rheology. Experimental PXRD peaks of both Ca-5TIA-xerogel and Ca-5TIA-MOF matched reasonably well with simulated PXRD, suggesting the presence of, at least, some common structural elements in the 3D networks of both xerogel and crystalline phases. Moreover, the nature of the metal counteranion was found to have a critical influence on the gelation phenomenon. To the best of our knowledge, this report describes unprecedented Ca-based LMW-metallogels, as well as the first porous Ca-based MOF, which shows adsorption capacity for CO2 at 1 atm pressure. Interestingly, Ca-5TIA-xerogel presented 20% higher CO2-uptake than the crystalline Ca-5TIA-MOF at 1 atm and 298 K. Both Ca-5TIA-MOF and Ca-5TIA-Gel also displayed a modest catalytic activity towards the hydrosilylation of benzaldehyde, with slightly better performance for the gel phase material.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">30</style></issue><work-type><style face="normal" font="default" size="100%">Article</style></work-type><custom3><style face="normal" font="default" size="100%">Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">1.226</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Kuehbeck, Dennis</style></author><author><style face="normal" font="default" size="100%">Dhar, Basab Bijayi</style></author><author><style face="normal" font="default" size="100%">Schoen, Eva-Maria</style></author><author><style face="normal" font="default" size="100%">Cativiela, Carlos</style></author><author><style face="normal" font="default" size="100%">Gotor-Fernandez, Vicente</style></author><author><style face="normal" font="default" size="100%">Diaz, David Diaz</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">C-C Bond formation catalyzed by natural gelatin and collagen proteins</style></title><secondary-title><style face="normal" font="default" size="100%">Beilstein Journal of Organic Chemistry</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">biocatalysis</style></keyword><keyword><style  face="normal" font="default" size="100%">carbon-carbon bond formation</style></keyword><keyword><style  face="normal" font="default" size="100%">gelatin</style></keyword><keyword><style  face="normal" font="default" size="100%">Henry reaction</style></keyword><keyword><style  face="normal" font="default" size="100%">protein</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2013</style></year><pub-dates><date><style  face="normal" font="default" size="100%">JUN</style></date></pub-dates></dates><publisher><style face="normal" font="default" size="100%">BEILSTEIN-INSTITUT</style></publisher><pub-location><style face="normal" font="default" size="100%">TRAKEHNER STRASSE 7-9, FRANKFURT AM MAIN, 60487, GERMANY</style></pub-location><volume><style face="normal" font="default" size="100%">9</style></volume><pages><style face="normal" font="default" size="100%">1111-1118</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;The activity of gelatin and collagen proteins towards C-C bond formation via Henry (nitroaldol) reaction between aldehydes and nitroalkanes is demonstrated for the first time. Among other variables, protein source, physical state and chemical modification influence product yield and kinetics, affording the nitroaldol products in both aqueous and organic media under mild conditions. Significantly, the scale-up of the process between 4-nitrobenzaldehyde and nitromethane is successfully achieved at 1 g scale and in good yield. A comparative kinetic study with other biocatalysts shows an increase of the first-order rate constant in the order chitosan &amp;lt; gelatin &amp;lt; bovine serum albumin (BSA) &amp;lt; collagen. The results of this study indicate that simple edible gelatin can promote C-C bond forming reactions under physiological conditions, which may have important implications from a metabolic perspective.&lt;/p&gt;</style></abstract><custom3><style face="normal" font="default" size="100%">Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">2.803
</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Mallick, Arijit</style></author><author><style face="normal" font="default" size="100%">Garai, Bikash</style></author><author><style face="normal" font="default" size="100%">Diaz, David Diaz</style></author><author><style face="normal" font="default" size="100%">Banerjee, Rahul</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Hydrolytic conversion of a metal-organic polyhedron into a metal-organic framework</style></title><secondary-title><style face="normal" font="default" size="100%">Angewandte Chemie-International Edition</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">cage compounds</style></keyword><keyword><style  face="normal" font="default" size="100%">crystal engineering</style></keyword><keyword><style  face="normal" font="default" size="100%">hydrophobic effect</style></keyword><keyword><style  face="normal" font="default" size="100%">metal-organic frameworks</style></keyword><keyword><style  face="normal" font="default" size="100%">Self-assembly</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2013</style></year><pub-dates><date><style  face="normal" font="default" size="100%">DEC</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">51</style></number><publisher><style face="normal" font="default" size="100%">WILEY-V C H VERLAG GMBH</style></publisher><pub-location><style face="normal" font="default" size="100%">BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY</style></pub-location><volume><style face="normal" font="default" size="100%">52</style></volume><pages><style face="normal" font="default" size="100%">13755-13759</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><issue><style face="normal" font="default" size="100%">51</style></issue><custom3><style face="normal" font="default" size="100%">Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">11.336
</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Bachl, Jurgen</style></author><author><style face="normal" font="default" size="100%">Hohenleutner, Andreas</style></author><author><style face="normal" font="default" size="100%">Dhar, Basab Bijayi</style></author><author><style face="normal" font="default" size="100%">Cativiela, Carlos</style></author><author><style face="normal" font="default" size="100%">Maitra, Uday</style></author><author><style face="normal" font="default" size="100%">Koenig, Burkhard</style></author><author><style face="normal" font="default" size="100%">Diaz, David Diaz</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Organophotocatalysis in nanostructured soft gel materials as tunable reaction vessels: comparison with homogeneous and micellar solutions</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Materials Chemistry A</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2013</style></year><pub-dates><date><style  face="normal" font="default" size="100%">FEB</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">14</style></number><publisher><style face="normal" font="default" size="100%">ROYAL SOC CHEMISTRY</style></publisher><pub-location><style face="normal" font="default" size="100%">THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND</style></pub-location><volume><style face="normal" font="default" size="100%">1</style></volume><pages><style face="normal" font="default" size="100%">4577-4588</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Riboflavin tetraacetate-catalyzed aerobic photooxidation of 1-(4-methoxyphenyl)ethanol was investigated as a model reaction under blue visible light in different soft gel materials, aiming to establish their potential as reaction vessels for photochemical transformations. Three strategies involving different degrees of organization of the catalyst within the gel network were explored, and the results compared to those obtained in homogeneous and micellar solutions. In general, physical entrapment of both the catalyst and the substrate under optimized concentrations into several hydrogel matrices (including low-molecular-weight and biopolymer-based gels) allowed the photooxidation with conversions between 55 and 100% within 120 min (TOF similar to 0.045-0.08 min(-1); k(obs) similar to 0.011-0.028 min(-1)), albeit with first-order rates ca. 1-3-fold lower than in solution under comparable non-stirred conditions. Remarkably, the organogel made of a cyclohexane-based bisamide gelator in CH3CN not only prevented the photodegradation of the catalyst but also afforded full conversion in less than 60 min (TOF similar to 0.167 min(-1); k(obs) similar to 0.073 min(-1)) without the need of additional proton transfer mediators (e. g., thiourea) as it occurs in CH3CN solutions. In general, the gelators could be recycled without detriment to their gelation ability and reaction rates. Moreover, kinetics could be fine-tuned according to the characteristics of the gel media. For instance, entangled fibrillar networks with relatively high mechanical strength were usually associated with lower reaction rates, whereas wrinkled laminated morphologies seemed to favor the reaction. In addition, the kinetics results showed in most cases a good correlation with the aeration efficiency of the gel media.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">14</style></issue><custom3><style face="normal" font="default" size="100%">Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">6.626
</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Saha, Subhadeep</style></author><author><style face="normal" font="default" size="100%">Schoen, Eva-Maria</style></author><author><style face="normal" font="default" size="100%">Cativiela, Carlos</style></author><author><style face="normal" font="default" size="100%">Diaz, David Diaz</style></author><author><style face="normal" font="default" size="100%">Banerjee, Rahul</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Proton-conducting supramolecular metallogels from the lowest molecular weight assembler ligand: a quote for simplicity</style></title><secondary-title><style face="normal" font="default" size="100%">Chemistry-A European Journal</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Copper</style></keyword><keyword><style  face="normal" font="default" size="100%">low-molecular-weight ligands</style></keyword><keyword><style  face="normal" font="default" size="100%">metallogels</style></keyword><keyword><style  face="normal" font="default" size="100%">proton conductivity</style></keyword><keyword><style  face="normal" font="default" size="100%">supramolecular chemistry</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2013</style></year><pub-dates><date><style  face="normal" font="default" size="100%">JUL</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">29</style></number><publisher><style face="normal" font="default" size="100%">WILEY-V C H VERLAG GMBH</style></publisher><pub-location><style face="normal" font="default" size="100%">BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY</style></pub-location><volume><style face="normal" font="default" size="100%">19</style></volume><pages><style face="normal" font="default" size="100%">9562-9568</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Oxalic acid has been proven to be the lowest molecular weight organic ligand able to form robust supramolecular metallogel networks in the presence of metal salts. In particular, two novel multifunctional metallogels were readily prepared at room temperature by simple mixing of stock solutions of Cu-II acetate monohydrate or Cu-II perchlorate hexahydrate and oxalic acid dihydrate. Formation of different polymorphs and unprecedented proton conduction under anhydrous conditions were also demonstrated with some of these materials.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">29</style></issue><custom3><style face="normal" font="default" size="100%">Foreign
</style></custom3><custom4><style face="normal" font="default" size="100%">5.696
</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Saha, Subhadeep</style></author><author><style face="normal" font="default" size="100%">Bachl, Jurgen</style></author><author><style face="normal" font="default" size="100%">Kundu, Tanay</style></author><author><style face="normal" font="default" size="100%">Diaz, David Diaz</style></author><author><style face="normal" font="default" size="100%">Banerjee, Rahul</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Amino acid-based multiresponsive low-molecular weight metallohydrogels with load-bearing and rapid self-healing abilities</style></title><secondary-title><style face="normal" font="default" size="100%">Chemical Communications</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2014</style></year><pub-dates><date><style  face="normal" font="default" size="100%">FEB</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">23</style></number><publisher><style face="normal" font="default" size="100%">ROYAL SOC CHEMISTRY</style></publisher><pub-location><style face="normal" font="default" size="100%">THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND</style></pub-location><volume><style face="normal" font="default" size="100%">50</style></volume><pages><style face="normal" font="default" size="100%">3004-3006</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;A multiresponsive metallohydrogel based on an amino acid-derived low molecular weight (LMW) ligand and a Zn(II) salt was prepared. This hydrogel showed remarkable shape-persistent, self-standing, load-bearing and self-healing properties, which is uncommon in LMW hydrogels.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">23</style></issue><work-type><style face="normal" font="default" size="100%">Article</style></work-type><custom3><style face="normal" font="default" size="100%">Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">6.567</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Thote, Jayshri</style></author><author><style face="normal" font="default" size="100%">Aiyappa, Harshitha Barike</style></author><author><style face="normal" font="default" size="100%">Deshpande, Aparna</style></author><author><style face="normal" font="default" size="100%">Diaz, David Diaz</style></author><author><style face="normal" font="default" size="100%">Kurungot, Sreekumar</style></author><author><style face="normal" font="default" size="100%">Banerjee, Rahul</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Covalent organic framework-cadmium sulfide hybrid as a prototype photocatalyst for visible-light-driven hydrogen production</style></title><secondary-title><style face="normal" font="default" size="100%">Chemistry A-European Journal</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">charge transfer</style></keyword><keyword><style  face="normal" font="default" size="100%">covalent organic frameworks</style></keyword><keyword><style  face="normal" font="default" size="100%">hybrid materials</style></keyword><keyword><style  face="normal" font="default" size="100%">hydrogen production</style></keyword><keyword><style  face="normal" font="default" size="100%">Photocatalysis</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2014</style></year><pub-dates><date><style  face="normal" font="default" size="100%">NOV</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">48</style></number><publisher><style face="normal" font="default" size="100%">WILEY-V C H VERLAG GMBH</style></publisher><pub-location><style face="normal" font="default" size="100%">BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY</style></pub-location><volume><style face="normal" font="default" size="100%">20</style></volume><pages><style face="normal" font="default" size="100%">15961-15965</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;CdS nanoparticles were deposited on a highly stable, two-dimensional (2D) covalent organic framework (COF) matrix and the hybrid was tested for photocatalytic hydrogen production. The efficiency of CdS-COF hybrid was investigated by varying the COF content. On the introduction of just 1 wt% of COF, a dramatic tenfold increase in the overall photocatalytic activity of the hybrid was observed. Among the various hybrids synthesized, that with 10 wt% COF, named CdS-COF (90: 10), was found to exhibit a steep H2 production amounting to 3678 mmolh(-1) g(-1), which is significantly higher than that of bulk CdS particles (124 mmolh(-1)g(-1)). The presence of a p-conjugated backbone, high surface area, and occurrence of abundant 2D hetero-interface highlight the usage of COF as an effective support for stabilizing the generated photoelectrons, thereby resulting in an efficient and high photocatalytic activity.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">48</style></issue><work-type><style face="normal" font="default" size="100%">Article</style></work-type><custom3><style face="normal" font="default" size="100%">&lt;p&gt;Foreign&lt;/p&gt;</style></custom3><custom4><style face="normal" font="default" size="100%">5.771</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Saha, Subhadeep</style></author><author><style face="normal" font="default" size="100%">Bachl, Jurgen</style></author><author><style face="normal" font="default" size="100%">Kundu, Tanay</style></author><author><style face="normal" font="default" size="100%">Diaz, David Diaz</style></author><author><style face="normal" font="default" size="100%">Banerjee, Rahul</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Dissolvable metallohydrogels for controlled release: evidence of a kinetic supramolecular gel phase intermediate</style></title><secondary-title><style face="normal" font="default" size="100%">Chemical Communications</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2014</style></year><pub-dates><date><style  face="normal" font="default" size="100%">MAY</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">53</style></number><publisher><style face="normal" font="default" size="100%">ROYAL SOC CHEMISTRY</style></publisher><pub-location><style face="normal" font="default" size="100%">THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND</style></pub-location><volume><style face="normal" font="default" size="100%">50</style></volume><pages><style face="normal" font="default" size="100%">7032-7035</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Two metallohydrogels based on an amino acid-based ligand and Zn(II) salts were synthesized. These hydrogels show an uncommon, reversible, time-dependent transformation from the opaque to transparent state. These hydrogels also exhibit gradual dissolution in water (pH &amp;lt;= 7) over time. A water-soluble stimulant, caffeine, could be in situ loaded into the hydrogels and slowly released during dissolution.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">53</style></issue><work-type><style face="normal" font="default" size="100%">Article</style></work-type><custom3><style face="normal" font="default" size="100%">&lt;p&gt;Foreign&lt;/p&gt;</style></custom3><custom4><style face="normal" font="default" size="100%">&lt;p&gt;6.567&lt;/p&gt;</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Pachfule, Pradip</style></author><author><style face="normal" font="default" size="100%">Kandambeth, Sharath</style></author><author><style face="normal" font="default" size="100%">Diaz, David Diaz</style></author><author><style face="normal" font="default" size="100%">Banerjee, Rahul</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Highly stable covalent organic framework-Au nanoparticles hybrids for enhanced activity for nitrophenol reduction</style></title><secondary-title><style face="normal" font="default" size="100%">Chemical Communications</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2014</style></year><pub-dates><date><style  face="normal" font="default" size="100%">JAN</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">24</style></number><publisher><style face="normal" font="default" size="100%">ROYAL SOC CHEMISTRY</style></publisher><pub-location><style face="normal" font="default" size="100%">THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND</style></pub-location><volume><style face="normal" font="default" size="100%">50</style></volume><pages><style face="normal" font="default" size="100%">3169-3172</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;{Gold [&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">24</style></issue><work-type><style face="normal" font="default" size="100%">Article</style></work-type><custom3><style face="normal" font="default" size="100%">Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">7.00
</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Panda, Chakadola</style></author><author><style face="normal" font="default" size="100%">Debgupta, Joyashish</style></author><author><style face="normal" font="default" size="100%">Diaz, David Diaz</style></author><author><style face="normal" font="default" size="100%">Singh, Kundan K.</style></author><author><style face="normal" font="default" size="100%">Gupta, Sayam Sen</style></author><author><style face="normal" font="default" size="100%">Dhar, Basab B.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Homogeneous photochemical water oxidation by biuret-modified Fe-TAML: evidence of Fe-V(O) intermediate</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of the American Chemical Society</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2014</style></year><pub-dates><date><style  face="normal" font="default" size="100%">SEP</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">35</style></number><publisher><style face="normal" font="default" size="100%">AMER CHEMICAL SOC</style></publisher><pub-location><style face="normal" font="default" size="100%">1155 16TH ST, NW, WASHINGTON, DC 20036 USA</style></pub-location><volume><style face="normal" font="default" size="100%">136</style></volume><pages><style face="normal" font="default" size="100%">12273-12282</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;{Water splitting, leading to hydrogen and oxygen in a process that mimics natural photosynthesis, is extremely important for devising a sustainable solar energy conversion system. Development of earth-abundant, transition metal-based catalysts that mimic the oxygen-evolving complex of photosystem II, which is involved in oxidation of water to O-2 during natural photosynthesis, represents a major challenge. Further, understanding the exact mechanism, including elucidation of the role of active metal-oxo intermediates during water oxidation (WO), is critical to the development of more efficient catalysts. Herein, we report Fe-III complexes of biuret-modified tetra-amidomacrocyclic ligands (Fe-TAML; 1a and 1b) that catalyze fast, homogeneous, photochemical WO to give OD with moderate efficiency (maximum TON = 220&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">35</style></issue><custom3><style face="normal" font="default" size="100%">Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">13.29</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Kuehbeck, Dennis</style></author><author><style face="normal" font="default" size="100%">Ghosh, Munmun</style></author><author><style face="normal" font="default" size="100%">Sen Gupta, Sayam</style></author><author><style face="normal" font="default" size="100%">Diaz, David Diaz</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Investigation of C-C bond formation mediated by bombyx mori silk fibroin materials</style></title><secondary-title><style face="normal" font="default" size="100%">ACS Sustainable Chemistry &amp; Engineering</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Aldol-like reactions</style></keyword><keyword><style  face="normal" font="default" size="100%">C-C Bond formation</style></keyword><keyword><style  face="normal" font="default" size="100%">Knoevenagel condensation</style></keyword><keyword><style  face="normal" font="default" size="100%">Proteins</style></keyword><keyword><style  face="normal" font="default" size="100%">Silk fibroin</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2014</style></year><pub-dates><date><style  face="normal" font="default" size="100%">JUN</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">6</style></number><publisher><style face="normal" font="default" size="100%">AMER CHEMICAL SOC</style></publisher><pub-location><style face="normal" font="default" size="100%">1155 16TH ST, NW, WASHINGTON, DC 20036 USA</style></pub-location><volume><style face="normal" font="default" size="100%">2</style></volume><pages><style face="normal" font="default" size="100%">1510-1517</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;The formation of C-C bonds is a prerequisite for all life on earth. Understanding the role of proteins in mediating the formation of these bonds is important for understanding biological mechanisms in evolution, as well as for designing ``green catalysts''. In this work, the ability of silk fibroin (SF) proteins to mediate selective C-C bond formation under mild conditions was comprehensively evaluated and compared between different SF-based materials and other proteins. Aqueous SF solution (ASFS), freeze-dried SF (FDSF), mesoporous SF (MPSF), and SF hydrogel (SFHG) materials were prepared and characterized by a variety of techniques including, among others, FE-SEM, ICP-OES, FT-IR, and TGA. The nitroaldol (Henry) reaction, Knoevenagel condensation, and direct aldol reaction were used as models for this study, in which the recovery and reusability of the protein was also evaluated.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">6</style></issue><custom3><style face="normal" font="default" size="100%">&lt;p&gt;Foreign&lt;/p&gt;</style></custom3><custom4><style face="normal" font="default" size="100%">4.73</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Kundu, Tanay</style></author><author><style face="normal" font="default" size="100%">Mitra, Shouvik</style></author><author><style face="normal" font="default" size="100%">Patra, Prasun</style></author><author><style face="normal" font="default" size="100%">Goswami, Arunava</style></author><author><style face="normal" font="default" size="100%">Diaz, David Diaz</style></author><author><style face="normal" font="default" size="100%">Banerjee, Rahul</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Mechanical downsizing of a gadolinium(iii)-based metal-organic framework for anticancer drug delivery</style></title><secondary-title><style face="normal" font="default" size="100%">Chemistry-A European Journal</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">ball-milling</style></keyword><keyword><style  face="normal" font="default" size="100%">doxorubicin</style></keyword><keyword><style  face="normal" font="default" size="100%">drug delivery</style></keyword><keyword><style  face="normal" font="default" size="100%">metal-organic frameworks</style></keyword><keyword><style  face="normal" font="default" size="100%">nanocarriers</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2014</style></year><pub-dates><date><style  face="normal" font="default" size="100%">AUG</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">33</style></number><publisher><style face="normal" font="default" size="100%">WILEY-V C H VERLAG GMBH</style></publisher><pub-location><style face="normal" font="default" size="100%">BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY</style></pub-location><volume><style face="normal" font="default" size="100%">20</style></volume><pages><style face="normal" font="default" size="100%">10514-10518</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;A Gd-III-based porous metal-organic framework (MOF), Gd-pDBI, has been synthesized using fluorescent linker pDBI (pDBI=(1,4-bis(5-carboxy-1H-benzimidazole-2-yl)benzene)), resulting in a three-dimensional interpenetrated structure with a one-dimensional open channel (1.9x1.2nm) filled with hydrogen-bonded water assemblies. Gd-pDBI exhibits high thermal stability, porosity, excellent water stability, along with organic-solvent and mild acid and base stability with retention of crystallinity. Gd-pDBI was transformed to the nanoscale regime (ca. 140nm) by mechanical grinding to yield MG-Gd-pDBI with excellent water dispersibility (&amp;gt;90min), maintaining its porosity and crystallinity. In vitro and in vivo studies on MG-Gd-pDBI revealed its low blood toxicity and highest drug loading (12wt%) of anticancer drug doxorubicin in MOFs reported to date with pH-responsive cancer-cell-specific drug release.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">33</style></issue><custom3><style face="normal" font="default" size="100%">Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">6.35
</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Pachfule, Pradip</style></author><author><style face="normal" font="default" size="100%">Panda, Manas K.</style></author><author><style face="normal" font="default" size="100%">Kandambeth, Sharath</style></author><author><style face="normal" font="default" size="100%">Shivaprasad, S. M.</style></author><author><style face="normal" font="default" size="100%">Diaz, David Diaz</style></author><author><style face="normal" font="default" size="100%">Banerjee, Rahul</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Multifunctional and robust covalent organic framework-nanoparticle hybrids</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Materials Chemistry A</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2014</style></year><pub-dates><date><style  face="normal" font="default" size="100%">MAR</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">21</style></number><publisher><style face="normal" font="default" size="100%">ROYAL SOC CHEMISTRY</style></publisher><pub-location><style face="normal" font="default" size="100%">THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND</style></pub-location><volume><style face="normal" font="default" size="100%">2</style></volume><pages><style face="normal" font="default" size="100%">7944-7952</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Highly dispersed Pd(0) nanoparticles were successfully immobilized into a stable, crystalline and porous covalent organic framework (COF), TpPa-1, by a solution infiltration method using NABH(4) as a reducing agent. High resolution and dark field TEM images confirmed the uniform loading of the Pd(0) nanoparticles into the TpPa-1 matrix without aggregation. This hybrid material exhibited excellent catalytic activity towards the Cu free Sonogashira, Heck and sequential one pot Heck-Sonogashira cross-coupling reactions under basic conditions, and with superior performance compared to commercially available Pd supported on activated charcoal (i.e., 1, 5 and 10 wt%). Additionally, the precursor Pd(II)-doped COF also displayed competitive catalytic activity for the intramolecular oxidative biaryl synthesis under acidic conditions. Both catalysts were found to be highly stable under the reaction conditions showing negligible metal leaching, non-sintering behavior, and good recyclability. To the best of our knowledge, the organic support used in this work, TpPa-1, constitutes the first COF matrix that can hold both Pd(0) nanoparticles and Pd(II) complex without aggregation for catalytic purposes under both highly acidic and basic conditions.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">21</style></issue><custom3><style face="normal" font="default" size="100%">Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">7.443</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Feldner, Tobias</style></author><author><style face="normal" font="default" size="100%">Haering, Marleen</style></author><author><style face="normal" font="default" size="100%">Saha, Subhadeep</style></author><author><style face="normal" font="default" size="100%">Esquena, Jordi</style></author><author><style face="normal" font="default" size="100%">Banerjee, Rahul</style></author><author><style face="normal" font="default" size="100%">Diaz, David Diaz</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Supramolecular metallogel that imparts self-healing properties to other gel networks</style></title><secondary-title><style face="normal" font="default" size="100%">Chemistry of Materials</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2016</style></year><pub-dates><date><style  face="normal" font="default" size="100%">MAY</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">9</style></number><publisher><style face="normal" font="default" size="100%">AMER CHEMICAL SOC</style></publisher><pub-location><style face="normal" font="default" size="100%">1155 16TH ST, NW, WASHINGTON, DC 20036 USA</style></pub-location><volume><style face="normal" font="default" size="100%">28</style></volume><pages><style face="normal" font="default" size="100%">3210-3217</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;A unique proton conductive and moldable supramolecular metallogel (CuA-Ox-gel) made upon mixing at room temperature well-defined stock solutions of Cu(OAc)(2). H2O and oxalic acid dehydrate was found to have self-healing properties. Remarkably, the system also displayed an unprecedented ability to impart self-healing properties to other gel networks lacking this capacity. A self-healed CuA-Ox metallogel was found to have essentially the same nanofibrillar morphology, thermal stability, rheological properties, and conductivity as the freshly prepared sample. The discovery also allowed the fabrication of self-healing conductive composites containing conductive carbonaceous materials. Overall, this work serves as a proof of concept for the transfer of self-healing properties between completely different gel networks.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">9</style></issue><custom3><style face="normal" font="default" size="100%">&lt;p&gt;Foreign&lt;/p&gt;</style></custom3><custom4><style face="normal" font="default" size="100%">9.407</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Kumari, Sushma</style></author><author><style face="normal" font="default" size="100%">Haring, Marleen</style></author><author><style face="normal" font="default" size="100%">Sen Gupta, Sayam</style></author><author><style face="normal" font="default" size="100%">Diaz, David Diaz</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Catalytic macroporous biohydrogels made of ferritin-encapsulated gold nanoparticles</style></title><secondary-title><style face="normal" font="default" size="100%">Chempluschem</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2017</style></year><pub-dates><date><style  face="normal" font="default" size="100%">FEB</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">82</style></volume><pages><style face="normal" font="default" size="100%">225-232</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">Reported is a modular approach for the incorporation and stabilization of gold nanoparticles inside a three-dimensional macroporous hydrogel made of ferritin. The strategy, which involves the dynamic templating of surfactant H-1 domains, demineralization, and remineralization helps to overcome aggregation and degradation issues usually associated with bare-metal-based nanocatalysts. The catalytic activity of the so-synthesized bionanocomposite hydrogel was demonstrated in both nitroaldol (Henry) and nitroreduction model reactions in aqueous solution at room temperature. An interesting synergistic effect between basic residues of the protein and the gold nanoparticles was found in the nitroaldol reaction when carried out in water in the presence of a phase-transfer catalyst. Furthermore, the reduction of 4-nitrophenol and 4-nitroaniline catalyzed by the nanocomposite scaffold in the presence of NaBH4 proceeded significantly faster than that using other known Au- and Ag-based catalysts under similar conditions.</style></abstract><issue><style face="normal" font="default" size="100%">2</style></issue><custom3><style face="normal" font="default" size="100%">Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">2.836</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Dhaware, Vinita</style></author><author><style face="normal" font="default" size="100%">Diaz, David Diaz</style></author><author><style face="normal" font="default" size="100%">Sen Gupta, Sayam</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Biopolymer/glycopolypeptide-blended scaffolds: synthesis, characterization and cellular interactions</style></title><secondary-title><style face="normal" font="default" size="100%">Chemistry-An Asian Journal</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">adhesion</style></keyword><keyword><style  face="normal" font="default" size="100%">Aggregates</style></keyword><keyword><style  face="normal" font="default" size="100%">Cellular infiltration</style></keyword><keyword><style  face="normal" font="default" size="100%">Spheroids</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2019</style></year><pub-dates><date><style  face="normal" font="default" size="100%">DEC</style></date></pub-dates></dates><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Three-dimensional (3D) scaffolds formed from natural biopolymers gelatin and chitosan that are chemically modified by galactose have shown improved hepatocyte adhesion, spheroid geometry and functions of the hepatocytes. Galactose specifically binds to the hepatocytes via the asialoglycoprotein receptor (ASGPR) and an increase in galactose density further improves the hepatocyte proliferation and functions. In this work, we aimed to increase the galactose density within the biopolymeric scaffold by physically blending the biopolymers chitosan and gelatin with an amphiphlic beta-galactose polypeptide (PPO-GP). PPO-GP, is a di-block copolymer with PPO and beta-galactose polypeptide, exhibits lower critical solution temperature and is entrapped within the scaffold through hydrophobic interactions. The uniform distribution of PPO-GP within the scaffold was confirmed by fluorescence microscopy. SEM and mechanical testing of the hybrid scaffolds indicated pore size, inter connectivity and compression modulus similar to the scaffolds made from 100 % biopolymer. The presence of the PPO-GP on the surface of the scaffold was tested monitoring the interaction of an analogous mannose containing PPO-GP scaffold and the mannose binding lectin Con-A. In vitro cell culture experiments with HepG2 cells were performed on GLN-GP and CTS-GP and their cellular response was compared with GLN and CTS scaffolds for a period of seven days. Within three days of culture the Hep G2 cells formed multicellular spheroids on GLN-GP and CTS-GP more efficiently than on the GLN and CTS scaffolds. The multicellular spheroids were also found to infiltrate more in GLN-GP and CTS-GP scaffolds and able to maintain their round morphology as observed by live/dead and SEM imaging.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article; Early Access</style></work-type><custom3><style face="normal" font="default" size="100%">&lt;p&gt;Foreign&lt;/p&gt;
</style></custom3><custom4><style face="normal" font="default" size="100%">&lt;p&gt;3.692&lt;/p&gt;
</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Adimudo, Hillary Chijioke</style></author><author><style face="normal" font="default" size="100%">Agu, Chidike Justus</style></author><author><style face="normal" font="default" size="100%">Okenyeka, Obinna U.</style></author><author><style face="normal" font="default" size="100%">Eddy, Nnabuk O.</style></author><author><style face="normal" font="default" size="100%">Dim, Ebubechukwu Nnamdi</style></author><author><style face="normal" font="default" size="100%">Dege, Necmi</style></author><author><style face="normal" font="default" size="100%">Bonardd, Sebastian</style></author><author><style face="normal" font="default" size="100%">Vanka, Kumar</style></author><author><style face="normal" font="default" size="100%">Ibezim, Akachukwu</style></author><author><style face="normal" font="default" size="100%">Idika, Digbo Iku</style></author><author><style face="normal" font="default" size="100%">Diaz, David Diaz</style></author><author><style face="normal" font="default" size="100%">Obasi, Nnamdi Lawrence</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Synthesis, characterization, crystal structure, in silico and computational studies on a novel Schiff base derived from α-chlorocinnamaldehyde and 4-aminoantipyrine</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Molecular Structure</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Computational studies</style></keyword><keyword><style  face="normal" font="default" size="100%">molecular modeling</style></keyword><keyword><style  face="normal" font="default" size="100%">Schiff base</style></keyword><keyword><style  face="normal" font="default" size="100%">X-ray crystallography</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2023</style></year><pub-dates><date><style  face="normal" font="default" size="100%">OCT</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">1289</style></volume><pages><style face="normal" font="default" size="100%">135928</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;
	Schiff base, 4-(((1E,2Z)-2-chloro-3-phenylallylidene)amino)-1,5-dimethyl-2-phenyl-1,2 -dihydro-3H-pyrazol-3-one (1) was synthesized by condensation reaction of 4-aminoantipyrine and &amp;amp; alpha;-chlorocinnamaldehyde. The compound was characterized using Fourier-transform infrared spectroscopy (FT-IR), ultraviolet (UV)-visible spectroscopy, proton and carbon nuclear magnetic resonance spectroscopy (1H/13C NMR) and single-crystal X-ray diffraction analysis (SC-XRD). Density functional theory (DFT) was used to compute molecular parameters and also compared them with experimental data. The X-ray diffraction data revealed that the compound crys-tallizes as a monoclinic crystal system with a space group of C2/c and Z = 8, and is stabilized by C12-H12MIDLINE HORIZONTAL ELLIPSISO1, and C8-H8AMIDLINE HORIZONTAL ELLIPSISO1 intramolecular hydrogen bonds. The presence of a distinctive azomethine C = N bond length N3-C12 of 1.283(3) &amp;amp; ANGS;, and 1640 cm-1 stretching vibration in the FT-IR spectrum are evidence of the formation of a Schiff base. The computational result indicates that the ionization energy (IE), and electron affinity (EA) values for the molecule are 4.025 and 2.110 eV, respectively. The positive value of EA suggests that the addition of an electron to the molecule would be an exothermic process. The evaluated energy is relatively low and is an expression of the ease of electron transfer from the highest occupied molecular orbital (HOMO) to the lowest unoccupied molecular orbital (LUMO). Hirsfeld surface map over dnorm and curvedness surface indicated the presence of 7C-7C stacking while the shape factor index suggests donor and acceptor intermolecular C-H-7C. Analysis of Hirsfeld surfaces concerning the fingerprint indicated a minimal contribution from the de -di pair and reveals H–H as a major contribution to the Hirsfeld surface. However, the molecular packing did not confirm H–H as a significant contributor the packing. Docking calculations on the compound showed average theoretical binding energies toward aromatase (-5.99 &amp;amp; PLUSMN; 0.34 kcal/mol) and fibroblast growth factor receptor (FGFR) (-17.57 &amp;amp; PLUSMN; 6.85 kcal/mol), indicating binding interactions with both protein targets.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><custom3><style face="normal" font="default" size="100%">&lt;p&gt;
	Foreign&lt;/p&gt;
</style></custom3><custom4><style face="normal" font="default" size="100%">&lt;p&gt;
	3.8&lt;/p&gt;
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