03387nas a2200193 4500008004100000245021900041210007100260260000800331300001400339490000700353520256500360100002202925700002302947700002202970700002102992700001703013700002403030856013903054 2024 eng d00aCrystal engineering for intramolecular π-π stacking: effect of substitution of electron-donating and electron-withdrawing groups on the molecular geometry in conformationally flexible Sulfoesters and sulfonamides0 aCrystal engineering for intramolecular ππ stacking effect of sub cJUL a3557-35730 v263 a

A series of 21 sulfoester and sulfonamide derivatives comprising two aromatic rings was synthesized to investigate the effect of the presence of either electron-donating (ED) or electron-withdrawing (EW) groups on the intramolecular pi-stacking assembly. The positioning of ED or EW moieties was carried out directly on one of the aromatic rings linked to the sulfonyl or sulfonamide moieties. In contrast, the other aromatic ring (phenyl or pyridine) was connected by a -CH2-CH2- spacer with the sulfonyl or sulfonamide moiety. The purpose of having an ethyl spacer between the two aromatic rings was to achieve conformational flexibility, facilitating the intramolecular pi-stacking assembly between the two aromatic rings. The use of sulfoester/sulfonamide groups allowed more conformational flexibility to attain desired orientations in solids with the interplay of the hydrogen-bonding interactions. Between the two functional groups, sulfonamides offered a more hydrogen-rich environment due to the amine moiety and may exhibit higher H-bonding propensity than the sulfoester moiety. The central idea here was to study the interplay between the hydrogen-bonding and pi & ctdot;pi interactions. The substituent groups chosen were categorized as strong electron-withdrawing (-CF3 and -CN), weak electron-withdrawing (-Cl and -Br), neutral (-H), and good electron-donating (-CH3 and -OCH3) groups. Crystal structure analysis revealed the syn conformation for all the derivatives, enabling intramolecular pi & ctdot;pi interactions between the two aromatic rings, whereas in the sulfonamide derivatives, the molecule takes either midway or anti conformations, except for one pyridine sulfonamide derivative, which showed the syn orientation but lacked intramolecular pi-stacking interactions. The absence of any conventional H-bond forming functional groups in the sulfoester derivatives may have resulted in the syn geometry facilitated by intramolecular pi-stacking interactions. Conversely, H-bond-forming functional groups in the sulfonamide derivatives could have prevented the syn conformation. The conformational analysis carried out employing density functional theory (DFT) calculations confirmed the higher stability of the syn conformation over the midway and anti orientations. The placing of electron-withdrawing and electron-donating groups at the para position of the benzene revealed sulfoesters preferably adopts a syn geometry facilitating the intramolecular pi-stacking, but sulphonamides takes midway or anti-geometry.

1 aShaikh, Samir, R.1 aGawade, Rupesh, L.1 aDabke, Niteen, B.1 aDash, Soumya, R.1 aVanka, Kumar1 aGonnade, Rajesh, G. uhttps://library.ncl.res.in/content/crystal-engineering-intramolecular-%CF%80-%CF%80-stacking-effect-substitution-electron-donating-and02171nas a2200265 4500008004100000022001400041245014300055210006900198260000800267300001100275490000700286520125300293653002101546653001601567653001201583653001001595653001901605100002601624700002201650700003001672700002901702700002201731700002601753856012601779 2024 eng d a2352-152X00aFacile chemical synthesis of BaO:MgO nanorods for designing distinctive solid-state asymmetric supercapacitor device with activated carbon0 aFacile chemical synthesis of BaOMgO nanorods for designing disti cAPR a1107760 v843 a

The successive ionic layer adsorption and reaction (SILAR) technique was adapted to produce the interconnected complex network of BaO:MgO nanorods on a flexible stainless-steel (SS) substrate surface. The phase and surface morphology of the BaO:MgO electrode were examined from the X-ray diffraction and scanning electron microscopy measurements, respectively, which endowed electrochemical specific capacitance (SC) of 528.77 F/g at a 2 mV/s scan rate with great rate capability and cycling performance of 94.33 % over 5000 cyclic voltammetry cycles. Fabricated BaO:MgO//AC asymmetric solid-state supercapacitor device, using polyvinyl alcohol and potassium hydroxide gel as an electrolyte, demonstrated distinctive energy storage performance, i.e., a specific capacitance (SC) of 259.07 F/g with an energy density of 57.27 Wh/kg and a power density of 2.34 kW/kg at a current density of 4 mA/cm(2). The results demonstrated the facile method for synthesizing a spherical nanorod network of BaO:MgO and made them promising electrode materials for energy storage applications. The use of a solid-state supercapacitor device to illuminate an LED demonstrated the commercial feasibility of both the materials utilized and the design type.

10aactivated carbon10aASSD device10aBaO:MgO10aSILAR10asupercapacitor1 aBobade, Rushikesh, G.1 aDabke, Niteen, B.1 aShaikh, Shoyebmohamad, F.1 aLokhande, Balkrushna, J.1 aMane, Rajaram, S.1 aAmbare, Revanappa, C. uhttps://library.ncl.res.in/content/facile-chemical-synthesis-baomgo-nanorods-designing-distinctive-solid-state-asymmetric00887nas a2200241 4500008004100000245012000041210006900161260000800230490000600238653001200244653002500256653002200281653001900303653001400322100002600336700002200362700003000384700002700414700001900441700002900460700002600489856013000515 2024 eng d00aInfluence of deposition potential on electrodeposited bismuth-copper oxide electrodes for asymmetric supercapacitor0 aInfluence of deposition potential on electrodeposited bismuthcop cJUN0 v710aBi2CuO410aDeposition Potential10aElectrodeposition10asupercapacitor10athin film1 aBobade, Rushikesh, G.1 aDabke, Niteen, B.1 aShaikh, Shoyebmohamad, F.1 aAl-Enizi, Abdullah, M.1 aPandit, Bidhan1 aLokhande, Balkrishna, J.1 aAmbare, Revanappa, C. uhttps://library.ncl.res.in/content/influence-deposition-potential-electrodeposited-bismuth-copper-oxide-electrodes-asymmetric02521nas a2200217 4500008004100000022001400041245016800055210006900223260000900292300001400301490000700315520171300322100002202035700001502057700002402072700001702096700001702113700002402130700002402154856012502178 2024 eng d a2050-752600aUnravelling polymorphism-driven luminescence in GFP chromophore analogues: insights into the phase transition and morphology-dependent optical waveguide properties0 aUnravelling polymorphismdriven luminescence in GFP chromophore a cJUN  a8368-83790 v123 a

The advent of multi-emission organic solid-state materials in response to external stimuli has sparked the scientific community due to their potential application in developing sophisticated optoelectronic sensors and bioanalytical tools. This article presents green fluorescent protein chromophore (GFPc) analogue-based polymorphs exhibiting significantly different emissions due to various noncovalent interactions in the supramolecular environment and conformational alterations in the crystalline state. In both compounds (A and B), the polymorphs undergo monotropic thermal phase transitions that are characterized by DSC, HSM, and VT-PXRD techniques. The distinct fluorescent emission characteristics of these polymorphs demonstrated morphology-related optical waveguiding features. Specifically, the plate-type Form A1 emitted light with a 2D blue hue, while the needle-type Form A2 emitted light with a yellowish-green colour. Additionally, the impressive waveguiding capabilities of Form B1 were explored in both straight and singly/doubly bending configurations to facilitate fluorescence propagation. Consequently, there is significant interest in developing organic materials based on GFP chromophores, which exhibit low emission in solution but display multi-fluorescent emission in the solid state. These materials are promising for applications such as optoelectronic devices, security tags, live cell imaging, and fluorescent inks. Polymorphs of GFPc analogs A and B display differences in their optical waveguiding properties in 1D and 2D depending on the crystal shapes. Furthermore, Form B1 demonstrates efficient optical waveguiding capabilities even when the crystal is bent.

1 aDabke, Niteen, B.1 aRaut, Yash1 aMali, Bhupendra, P.1 aPandya, Rinu1 aVanka, Kumar1 aManoj, Kochunnoonny1 aGonnade, Rajesh, G. uhttps://library.ncl.res.in/content/unravelling-polymorphism-driven-luminescence-gfp-chromophore-analogues-insights-phase02396nas a2200205 4500008004100000022001400041245011500055210006900170260000800239300001400247490000700261520167200268100001801940700002201958700001701980700001701997700002202014700002402036856013002060 2025 eng d a1528-748300aCocrystals of the green fluorescence protein chromophore analogue: coformer-induced switch between AIE and ACQ0 aCocrystals of the green fluorescence protein chromophore analogu cSEP a7473-74880 v253 a

Fluorescent organic solids hold great potential for advancing photonics applications. However, tuning their solid-state photoluminescent emissions remains a significant challenge. In this study, we report the synthesis and characterization of five cocrystals (two cocrystal polymorphs) derived from a pristine imidazolinone derivative (A) and the various coformer molecules, namely 1,2,4,5-tetrafluoro-3,6-diiodobenzene, 1,2,4,5-tetrafluoro-3,6-dibromobenzene, perfluoronaphthalene, and 3,4,5-trifluorobenzoic acid. The structural and optical properties of these cocrystals were examined by using single-crystal X-ray diffraction, absorption spectroscopy, photoluminescence spectroscopy, and photoluminescence decay spectroscopy. Cocrystals I, II, and III are isomorphous pairs and exhibit three-dimensional isostructurality, where the coformer molecules bridge adjacent helices of compound A, leading to aggregation-induced emission. In contrast, the cocrystal polymorphs IVA and IVB developed using coformer 3,4,5-trifluorobenzoic acid form two-dimensional sheet-like structures mediated by pi-stacking interactions between the coformers and molecule A, with interplanar distances ranging from 3.2 to 3.5 & Aring;. These stronger pi-pi interactions promote nonradiative decay pathways, resulting in reduced or quenched fluorescence and an aggregation-caused quenching effect. To gain further insights into their electronic properties, theoretical analysis including frontier molecular orbitals, time-dependent density functional theory, Hirshfeld surface analysis, molecular electrostatic potential, and noncovalent interaction plots were performed.

1 aSuresh, Sneha1 aDabke, Niteen, B.1 aPandya, Rinu1 aVanka, Kumar1 aDutta, Madhusudan1 aGonnade, Rajesh, G. uhttps://library.ncl.res.in/content/cocrystals-green-fluorescence-protein-chromophore-analogue-coformer-induced-switch-between01496nas a2200217 4500008004100000022001400041245012100055210006900176260000800245300001400253490000700267520072100274100002400995700002201019700002101041700001901062700001701081700002401098700002401122856013201146 2025 eng d a1528-748300aSynthesis and concomitant polymorphs of green fluorescence protein chromophore-anthracene-based fluorescent analogue0 aSynthesis and concomitant polymorphs of green fluorescence prote cFEB a1011-10220 v253 a

Controlled variations in fluorescence properties hold significant promise for applications in optical sensors, bioimaging, and advanced display devices. However, constructing multicolor fluorescent systems remains a challenge. In this study, we demonstrate the development of multicolor fluorescence by generating polymorphs of a novel green fluorescent protein chromophore analogue, which exhibits distinct photoluminescence emissions in the solid state. The observed emission variations are attributed to differences in molecular conformation due to variations in pi-stacking interactions between the polymorphs. This offers a novel approach to designing materials with tunable fluorescence properties.

1 aMali, Bhupendra, P.1 aDabke, Niteen, B.1 aDash, Soumya, R.1 aBiswas, Anupam1 aVanka, Kumar1 aManoj, Kochunnoonny1 aGonnade, Rajesh, G. uhttps://library.ncl.res.in/content/synthesis-and-concomitant-polymorphs-green-fluorescence-protein-chromophore-anthracene-based01993nas a2200337 4500008004100000022001400041245014700055210006900202260000800271300001100279490000900290520088200299653000801181653002501189653002001214653001401234653001601248653000901264100002101273700002201294700002501316700003101341700002501372700002101397700002201418700001701440700002101457700002401478700002401502856012901526 2025 eng d a0022-286000aSynthesis, crystal structure, DFT calculation and catalytic activity of a polymer complex of zinc(II) succinate with 2-amino-1,3,4-thiadiazole0 aSynthesis crystal structure DFT calculation and catalytic activi cAUG a1422740 v13383 a

A polymer complex of zinc(II) succinate with a 2-amino-1,3,4-thiadialole ligand, denoted as [Zn2L2(suc)2]n, was synthesized and characterized by NMR, ESI-MS, FTIR, and FT-Raman spectroscopy, TGA, and X-ray crystallography. The polymer complex crystallizes in the orthorhombic noncentrosymmetric Pna21 space group and features a five-coordinate zinc ion in a distorted spherical square pyramidal geometry. The Hirshfeld surface analysis was carried out to evaluate the intermolecular interactions. Additionally, computational studies were also conducted to assess the stability of the Zn polymer complex and analyze the electron density distribution of the HOMO and LUMO. The catalytic activity of our complex was tested, interestingly, that showed good results for Biginelli reactions with distinct substrate scope in good to high yield at mild reaction conditions.

10aDFT10aDihydropyrimidinones10aPolymer complex10asuccinate10aThiadiazole10azinc1 aNuralieva, Guzal1 aAlieva, Mushtariy1 aTorambetov, Batirbay1 aLeslee, Denzil, Britto Chr1 aSenthilkumar, Beeran1 aKaur, Simranjeet1 aDabke, Niteen, B.1 aVanka, Kumar1 aAshurov, Jamshid1 aKadirova, Shakhnoza1 aGonnade, Rajesh, G. uhttps://library.ncl.res.in/content/synthesis-crystal-structure-dft-calculation-and-catalytic-activity-polymer-complex-zincii02243nas a2200313 4500008004100000022001400041245015900055210006900214260000800283300001100291490000800302520113800310653002401448653001901472653002301491653002001514653002001534653003501554653002301589100002801612700002601640700002201666700002901688700001801717700002301735700002201758700001801780856013101798 2025 eng d a1385-894700aUnravelling the Cu-Co nanoparticle synergy over Ceria-Zirconia support toward efficient reverse water gas shift (RWGS) conversion under H2 lean conditions0 aUnravelling the CuCo nanoparticle synergy over CeriaZirconia sup cMAR a1607050 v5083 a

CO2 emissions leading to global warming and environmental and socio-economic issues have propelled the research community to develop technologies capable of capturing and converting CO2 into valuable products. Controlling the selectivity toward platform molecules like CO, methanol, or methane is a fundamental challenge in CO2 hydrogenation. Supported cobalt nanoparticles are known for hydrocarbon production through FischerTropsch (FT) reaction, and Cu-based catalysts are known for reverse water gas shift (RWGS) reaction. Here, we show that d-band centre can be carefully modulated by making bimetallic combinations of Cu and Co for a highly active RWGS catalyst. An oxygen vacancy-rich nanostructured ceria-zirconia (CZ) support with Cu nanoparticles (2 wt%) modified with as low as 0.05 wt% Co shows excellent conversion for CO2 hydrogenation and selectivity for CO below 500 degrees C. The optimized catalyst shows CO2 conversion even under hydrogen lean conditions (H2/ CO2 ratio 0.5:1), with a breakthrough rate of 206023 mmol/gmetal/h for CO at 600 degrees C, having H2 utilization of 80% for the RWGS process.

10aBimetallic catalyst10aCeria-zirconia10aCO 2 hydrogenation10aCobalt catalyst10aCopper catalyst10aReverse water gas shift (RWGS)10asynergistic effect1 aJagtap, Anuradha, Vijay1 aBamnia, Mahesh, Kumar1 aMaibam, Ashakiran1 aBajpai, Jyotsna, Paliwal1 aGupta, Sharad1 aThomas, Sharon, K.1 aDabke, Niteen, B.1 aVinod, C., P. uhttps://library.ncl.res.in/content/unravelling-cu-co-nanoparticle-synergy-over-ceria-zirconia-support-toward-efficient-reverse01206nas a2200205 4500008004100000245011000041210006900151260000800220300001400228490000700242520046500249100002400714700002200738700002100760700002500781700002400806700001700830700002400847856012900871 2026 eng d00aSwitchable solid-state emission in GFP chromophore analogue cocrystals via competing AIE and ACQ pathways0 aSwitchable solidstate emission in GFP chromophore analogue cocry cMAR a1775-17800 v283 a

We present a crystal-engineering approach enabling switchable solid-state emission (green -> orange -> quenched) in GFP-chromophore analogue cocrystals. The coformer's electronic and supramolecular effect shifts the photophysical pathway: intramolecular CT in cocrystal-I (green) and cocrystal-III (quenched) and intermolecular CT in cocrystal-II, yielding orange emissions and highlighting cocrystallization's power for tunable luminophores.

1 aMali, Bhupendra, P.1 aDabke, Niteen, B.1 aSharma, Himanshu1 aDash, Soumya, Ranjan1 aManoj, Kochunnoonny1 aVanka, Kumar1 aGonnade, Rajesh, G. uhttps://library.ncl.res.in/content/switchable-solid-state-emission-gfp-chromophore-analogue-cocrystals-competing-aie-and-acq