01734nas a2200241 4500008004100000022001400041245018600055210006900241260010600310300001400416490000700430520077100437653001601208653001301224653001301237653001101250653001201261653001801273100002401291700002301315700002501338856012901363 2006 eng d a0040-402000aCyclitol based metal complexing agents. preference for the extraction of lithium by myo-inositol based crown-4-ethers depends on the relative orientation of crown ether oxygen atoms0 aCyclitol based metal complexing agents preference for the extrac aTHE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLANDbPERGAMON-ELSEVIER SCIENCE LTDcMAY a4360-43630 v623 a

myo-Inositol derived crown-4-ethers in which two of the oxygen atoms in the crown ether moiety have different relative orientations were prepared. Metal picrate binding studies revealed that the crown ether having 1,3-diaxial orientation shows the highest selectivity for binding to lithium although the crown ether having 1,2-diequatorial orientation exhibited the highest binding constant for lithium picrate. These results suggest that relative binding affinity of metal ions to crown ethers can be tuned by varying the relative orientation of crown ether oxygen atoms. The relevance of these results to the previously observed regioselectivity during the O-substitution of myo-inositol orthoesters is discussed. (c) 2606 Elsevier Ltd. All rights reserved.

10acrown ether10aCyclitol10aInositol10aligand10alithium10ametal complex1 aDixit, Shailesh, S.1 aShashidhar, M., S.1 aDevaraj, Subramanian uhttps://library.ncl.res.in/content/cyclitol-based-metal-complexing-agents-preference-extraction-lithium-myo-inositol-based-001712nas a2200229 4500008004100000022001400041245016500055210006900220260010600289300001400395490000700409520079500416653001601211653001301227653001301240653001101253653001801264653001801282100002401300700002701324856013101351 2008 eng d a0040-402000aInositol derived crown ethers: effect of auxiliary protecting groups and the relative orientation of crown ether oxygen atoms on their metal ion binding ability0 aInositol derived crown ethers effect of auxiliary protecting gro aTHE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLANDbPERGAMON-ELSEVIER SCIENCE LTDcFEB a2160-21710 v643 a

The binding constants of crown ethers prepared from tetra-O-substituted myo- and scyllo-inositol derivatives and 2-O-substituted myo- and scyllo-inositol-1,3,5-orthoformates, with metal picrates show that the O-substituents and the relative orientation of the crown ether oxygen atoms contribute significantly to the binding of crown ethers with metal ions. In particular, the binding efficiency of myo-inositol derived crown ethers to silver and potassium ions could be enhanced by introducing benzyl ethers in the inositol ring. Hence binding efficacy and selectivity of metal ions to inositol derived crown ethers can be tuned by varying substituents on the myo-inositol ring and/or the relative orientation of crown ether oxygen atoms. (C) 2007 Elsevier Ltd. All rights reserved.

10acrown ether10aCyclitol10aInositol10aligand10ametal complex10asupramolecule1 aDixit, Shailesh, S.1 aShashidhar, Mysore, S. uhttps://library.ncl.res.in/content/inositol-derived-crown-ethers-effect-auxiliary-protecting-groups-and-relative-orientation-002219nas a2200253 4500008004100000022001400041245006500055210006500120260011100185300001200296490000700308520137700315653001401692653001101706653001201717653001401729653001401743653002101757653002201778100003301800700001901833700001501852856009801867 2015 eng d a1386-207300aProtein ligand complex guided approach for virtual screening0 aProtein ligand complex guided approach for virtual screening aEXECUTIVE STE Y-2, PO BOX 7917, SAIF ZONE, 1200 BR SHARJAH, U ARAB EMIRATESbBENTHAM SCIENCE PUBL LTDcJAN a577-5900 v183 a

The target ligand association data is a rich source of information which is not exploited enough for drug design efforts in virtual screening. A java based open-source toolkit for Protein Ligand Network Extraction (J-ProLiNE) focused on protein-ligand complex analysis with several features integrated in a distributed computing network has been developed. Sequence alignment and similarity search components have been automated to yield local, global alignment scores along with similarity and distance scores. 10000 proteins with co-crystallized ligands from pdb and MOAD databases were extracted and analyzed for revealing relationships between targets, ligands and scaffolds. Through this analysis, we could generate a protein ligand network to identify the promiscuous and selective scaffolds for multiple classes of proteins targets. Using J-ProLiNE we created a 507 x 507 matrix of protein targets and native ligands belonging to six enzyme classes and analyzed the results to elucidate the protein-protein, protein-ligand and ligand-ligand interactions. In yet another application of the J-ProLiNE software, we were able to process kinase related information stored in US patents to construct disease-gene-ligand-scaffold networks. It is hoped that the studies presented here will enable target ligand knowledge based virtual screening for inhibitor design.

10aComplexes10aligand10aprotein10ascaffolds10asequences10asimilarity score10avirtual screening1 aKarthikeyan, Muthukumarasamy1 aPandit, Deepak1 aVyas, Renu uhttps://library.ncl.res.in/content/protein-ligand-complex-guided-approach-virtual-screening-002151nas a2200229 4500008004100000022001400041245009400055210006900149260000800218300001600226490000700242520140100249653001101650653001301661653001601674653001501690653002401705100002201729700002701751700001901778856012401797 2019 eng d a1944-824400aThiol and halometallate, mutually passivated quantum dot ink for photovoltaic application0 aThiol and halometallate mutually passivated quantum dot ink for  cJUL a26100-261080 v113 a

Tunable-band-gap colloidal QDs are a potential building block to harvest the wide-energy solar spectrum. The solution-phase surface passivation with lead halide-based halometallate ligands has remarkably simplified the processing of quantum dots (QDs) and enabled the proficient use of materials for the development of solar cells. It is, however, shown that the hallometalate ligand passivated QD ink allows the formation of thick crystalline shell layer, which limits the carrier transport of the QD solids. Organic thiols have long been used to develop QD solar cells using the solid-state ligand exchange approach. However, their use is limited in solution-phase passivation due to poor dispersity of thiol-treated QDs in common solvents. In this report, a joint passivation strategy using thiol and halometallate ligand is developed to prepare the QD ink. The mutually passivated QDs show a 50% reduction in shell thickness, reduced trap density, and improved monodispersity in their solid films. These improvements lead to a 4 times increase in carrier mobility and doubling of the diffusion length, which enable the carrier extraction from a much thicker absorbing layer. The photovoltaic devices show a high efficiency of 10.3% and reduced hysteresis effect. The improvement in surface passivation leads to reduced oxygen doping and improved ambient stability of the solar cells.

10aligand10amobility10aquantum dot10asolar cell10asurface passivation1 aMandal, Debranjan1 aGoswami, Prasenjit, N.1 aRath, Arup, K. uhttps://library.ncl.res.in/content/thiol-and-halometallate-mutually-passivated-quantum-dot-ink-photovoltaic-application02181nas a2200301 4500008004100000022001400041245012700055210006900182260000800251300001200259490000700271520122000278653001201498653001401510653001101524653001401535653002001549100001701569700001901586700001801605700001901623700002501642700002201667700001701689700002401706700001901730856013001749 2020 eng d a1861-472800aTale of biphenyl and terphenyl substituents for structurally diverse ketiminato magnesium, calcium and germanium complexes0 aTale of biphenyl and terphenyl substituents for structurally div cMAR a820-8270 v153 a

In this paper, we have used two N,O-ketiminato ligands (L1 and L2) with biphenyl and terphenyl substituent on the nitrogen atom. Deprotonation of L1 with KN(SiMe3)(2) and subsequent reaction with MgI2 led to a homoleptic dinuclear magnesium complex (1) with a Mg2O2 four-membered ring. Deprotonation with nBuLi and subsequent reaction with MgI2 afforded a unusual dinuclear magnesium complex (2) with a Mg2O2 ring. Extension of the ligand for calcium resulted in a trinuclear calcium complex (3) with six four-membered Ca2O2 rings. We could not isolate any chelating complex when L2 was used as a ligand, and only oxygen bound magnesium (4) and calcium (5) adducts were isolated. DFT studies were performed to understand this dissimilar behavior. More diverse results were obtained when lithiated L1 and L2 were treated with germanium dichloride. We were able to stabilize a monomeric germylene monochloride (7) with L1. However, with L2, an unusual ligand scrambling, and a C-C coupling take place, leading to the formation of a secondary carbocation with GeCl3- as a counter-anion (8). Besides, a germanium dichloride adduct (9) bound to the oxygen center of the ligand was obtained as the minor product.

10acalcium10aGermylene10aligand10aMagnesium10aX-ray Structure1 aKumar, Rohit1 aYadav, Sandeep1 aGour, Kritika1 aSangtani, Ekta1 aDash, Soumya, Ranjan1 aRaja, Abhishekram1 aVanka, Kumar1 aGonnade, Rajesh, G.1 aSen, Sakya, S. uhttps://library.ncl.res.in/content/tale-biphenyl-and-terphenyl-substituents-structurally-diverse-ketiminato-magnesium-calcium02718nas a2200265 4500008004100000022001400041245008000055210006900135260000800204300001400212490000600226520192400232653001502156653001102171653001902182653001602201653001602217653001402233100001902247700001902266700001802285700001902303700001902322856011102341 2021 eng d a2574-097000aCrack-free conjugated PbS quantum dot-hole transport layers for solar cells0 aCrackfree conjugated PbS quantum dothole transport layers for so cAPR a4016-40250 v43 a

Colloidal quantum dots (QDs) benefit from solution-phase processing and band-gap tuning for their application in solar cell development. Today's QD solar cells rely on solid-state ligand exchange (SLE) to replace bulky oleic acid (OA) ligands with small 1,2-ethanedithiol (EDT) ligands to develop a conducting hole transport layer (HTL). High volume contraction in EDT conjugated QD films, however, leads to crack and porosity in the HTL, which is a major cause of concern for the device reproducibility and large-area solar cell development. We show that partial removal of the OA ligands in the solution phase reduces the volume contraction in solid films, thereby allowing the growth of crack-free QD films in the SLE process. The cleaning of QDs by repeated precipitation and redispersion using a protic methanol (MeOH) solvent helps with partial removal of the OA ligands, but it is detrimental to the electronic properties of QDs. We develop a one-step solution-phase partial ligand-exchange process using ammonium salts, which enable partial replacement of the OA ligands and passivation of the QD surface. Introduction of the facile partial ligand-exchange process eliminates the need for tedious and wasteful multiple cleaning steps with MeOH, while improving the photophysical properties of QDs. The advancement in QD processing helps to build crack-free, smooth, and conjugated QD films for their deployment as HTLs in solar cell development. Partial ligand exchange with NH4SCN leads to a 1.5 times increase in p doping and mobility over multiple MeOH-cleaned PbS QD films. HTLs developed using NH4SCN QDs show an improved photovoltaic performance to attain a 10.5% power conversion efficiency. Improvement in the depletion width and hole collection efficiency leads to a superior photovoltaic performance, as confirmed from experimental studies and one-dimensional solar cell capacitance simulation.

10aEfficiency10aligand10apolydispersity10aquantum dot10asolar cells10athin film1 aSharma, Ashish1 aDambhare, Neha1 aBera, Jayanta1 aSahu, Satyajit1 aRath, Arup, K. uhttps://library.ncl.res.in/content/crack-free-conjugated-pbs-quantum-dot-hole-transport-layers-solar-cells01764nas a2200229 4500008004100000022001400041245010300055210006900158260000900227300001600236490000700252520100500259653001101264653001301275653001601288653001501304653002401319100002201343700001901365700001901384856013101403 2021 eng d a1944-824400aReduction of hydroxyl traps and improved coupling for efficient and stable quantum dot solar cells0 aReduction of hydroxyl traps and improved coupling for efficient  cOCT  a46549-465570 v133 aProgress in quantum dot (QD)-based solar cells has been underpinned by the improvements in surface passivation and advancements in device engineering. Acute control over the surface properties is crucial to restrict the formation of in-gap trap states and improve the QD coupling in achieving conducting QD films. In this report, we demonstrate a solution-phase hybrid passivation strategy, which is beneficial in removing detrimental hydroxyl traps and improving the coupling between QDs by reducing the interdot distance. Advancement in surface passivation is translated to the long carrier lifetime, higher carrier mobility, and superior protection toward degradations in QD solids. The performance of solar cell devices is increased by 26% to reach an efficiency of 10.6%, compared to the state-of-the-art lead halide passivated solar cells. The improvement in solar cell performance is supported by the reduction of trap states and an 80 nm increase in thickness of the light-absorbing QD layer.10aligand10amobility10aquantum dot10asolar cell10asurface passivation1 aMandal, Debranjan1 aDambhare, Neha1 aRath, Arup, K. uhttps://library.ncl.res.in/content/reduction-hydroxyl-traps-and-improved-coupling-efficient-and-stable-quantum-dot-solar-cells