01627nas a2200193   4500008004100000022001400041245012100055210006900176260007100245300001400316490000700330520084000337100002801177700002401205700002501229700002501254700002401279856013001303       2011                        eng d  a1528-748300aHalogen bonding in 2,5-dichloro-1,4-benzoquinone: insights from experimental and theoretical charge density analysis0 aHalogen bonding in 25dichloro14benzoquinone insights from experi  a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcMAY  a1855-18620 v113 a<p>Experimental charge density distribution in 2, 5-dichloro-1, 4-benzoquinone has been carried out using high resolution X-ray diffraction data at 90 K to quantitatively evaluate the nature of C-Cl center dot center dot center dot O=C halogen bond in molecular crystals. Additionally, the halogen bond is studied from geometrical point of view and the same has been visualized using Hirshfeld surface analysis. The obtained results from experimental charge density analysis are compared with periodic quantum calculations using B3LYP 6-31G(d,p) level of theory. The topological values at bond critical point, three-dimensional static deformation density features and electrostatic potential isosurfaces unequivocally establish the attractive nature of C-Cl center dot center dot center dot O=C halogen bond in crystalline lattice.</p>1 aHathwar, Venkatesha, R.1 aGonnade, Rajesh, G.1 aMunshi, Parthapratim1 aBhadbhade, Mohan, M.1 aRow, Tayur, N. Guru  uhttps://library.ncl.res.in/content/halogen-bonding-25-dichloro-14-benzoquinone-insights-experimental-and-theoretical-charge-002620nas a2200253   4500008004100000245012300041210006900164260000800233300001200241490000700253520171000260653002501970653002101995653002802016653003202044653001802076653002002094100002702114700002002141700002402161700002802185700002402213856012902237       2019                        eng d00aExperimental and theoretical charge density, intermolecular interactions and electrostatic properties of metronidazole0 aExperimental and theoretical charge density intermolecular inter  cDEC  a942-9530 v753 a<p>Metronidazole is a radiosensitizer; it crystallizes in the monoclinic system with space group P2(1)/c. The crystal structure of metronidazole has been determined from high-resolution X-ray diffraction measurements at 90 K with a resolution of (sin 0/lambda) max = 1.12 angstrom(-1). To understand the charge-density distribution and the electrostatic properties of metronidazole, a multipole model refinement was carried out using the Hansen-Coppens multipole formalism. The topological analysis of the electron density of metronidazole was performed using Bader's quantum theory of atoms in molecules to determine the electron density and the Laplacian of the electron density at the bond critical point of the molecule. The experimental results have been compared with the corresponding periodic theoretical calculation performed at the B3LYP/6-31G** level using CRYSTAL09. The topological analysis reveals that the N-O and C-NO2 exhibit less electron density as well as negative Laplacian of electron density. The molecular packing of crystal is stabilized by weak and strong inter- and intramolecular hydrogen bonding and H center dot center dot center dot H interactions. The topological analysis of O-H center dot center dot center dot N, C-H center dot center dot center dot O and H center dot center dot center dot H intra- and intermolecular interactions was also carried out. The electrostatic potential of metronidazole, calculated from the experiment, predicts the possible electrophilic and nucleophilic sites of the molecule; notably, the hydroxyl and the nitro groups exhibit large electronegative regions. The results have been compared with the corresponding theoretical results.</p>
10aatomic valence index10aElectron density10aElectrostatic potential10aintermolecular interactions10ametronidazole10aradiosensitizer1 aKalaiarasi, Chinnasamy1 aGeorge, Christy1 aGonnade, Rajesh, G.1 aHathwar, Venkatesha, R.1 aPoomani, Kumaradhas  uhttps://library.ncl.res.in/content/experimental-and-theoretical-charge-density-intermolecular-interactions-and-electrostatic02366nas a2200277   4500008004100000022001400041245014300055210006900198260000800267300001100275490000900286520137600295653001801671653002101689653002801710653003201738653001401770100002701784700003001811700002001841700002001861700002401881700002801905700002401933856013101957       2020                        eng d  a0022-286000aInvestigation of bond topological and electrostatic properties of plumbagin molecule: an experimental and theoretical charge density study0 aInvestigation of bond topological and electrostatic properties o  cNOV  a1287140 v12203 a<p>Plumbagin is a naturally occurring derivative with several medicinal properties including antioxidants, antifungal, antimalarial, leprosy and antitumor properties; their structural and electrostatic properties are yet to be determined. The crystal structure of plumbagin has been solved; it shows that the compound crystallizes in P2(1)/c space group with two molecules in the asymmetric unit. The electron density distribution of both molecules have determined from multipole model refinement. Among all the C-O bonds of both molecules (I &amp; II), the OH group connected C-O bond and the methyl group connected C-C bond exhibits less electron density and the negative Laplacian of electron density as well. Further, the electrostatic potential (ESP) surface of two plumbagin molecules show some difference in their electronegative regions. The carbonyl O-atoms exhibit high electronegative ESP regions which are the key reactive locations of plumbagin when bind with the active site of target protein and in the ESP map, an aromatic pi-cloud also observed in one of the molecule. The electron density distribution of O-H center dot center dot center dot O intermolecular interactions between the molecules I and II, reveals that these interactions are found very stronger than the other interactions in the crystal. (C) 2020 Elsevier B.V. All rights reserved.</p>
10aDipole moment10aElectron density10aElectrostatic potential10aintermolecular interactions10aPlumbagin1 aKalaiarasi, Chinnasamy1 aSivanandam, Magudeeswaran1 aSuganya, Suresh1 aChristy, George1 aGonnade, Rajesh, G.1 aHathwar, Venkatesha, R.1 aKumaradhas, Poomani  uhttps://library.ncl.res.in/content/investigation-bond-topological-and-electrostatic-properties-plumbagin-molecule-experimental00849nas a2200229   4500008004100000022001400041245010600055210006900161260000900230300001600239490000800255653003400263653001500297100002000312700003300332700002100365700002300386700003100409700002800440700002000468856013100488       2024                        eng d  a1932-744700aRational design of zero-dimensional manganese(II) halide hybrids with suppressed melting temperatures0 aRational design of zerodimensional manganeseII halide hybrids wi  cAUG   a14849-148590 v12810aORGANIC-INORGANIC PEROVSKITES10aTRANSITION1 aSingh, Shivangi1 aMarayathungal, Jumana, Hasin1 aDas, Deep, Kumar1 aKhan, Akram, Aadil1 aBakthavatsalam, Rangarajan1 aHathwar, Venkatesha, R.1 aKundu, Janardan  uhttps://library.ncl.res.in/content/rational-design-zero-dimensional-manganeseii-halide-hybrids-suppressed-melting-temperatures02145nas a2200277   4500008004100000022001400041245008300055210006900138260000800207300001400215490000700229520124200236100002101478700003301499700002301532700002301555700002301578700001901601700001901620700002401639700002801663700002401691700001701715700002001732856011501752       2025                        eng d  a1948-718500aSupercooled liquid phases of luminescent zero dimensional metal halide hybrids0 aSupercooled liquid phases of luminescent zero dimensional metal   cSEP  a9391-94000 v163 a<p>
	Chemical design of metal halide hybrids (MHHs) with suppressed melting point (T-m) allows access to glassy phases from their liquid-melts. Thermal phase change (crystal-melt-glass) properties of glassy MHHs (with glass transition temperature T-g &gt; room temperature) have been exploited for device applications. However, room temperature stable supercooled liquid (SCL) MHHs (with T-g &lt; room temperature), originating from glass-SCL phase change, remain inaccessible. Here, a molecular design strategy is reported to access ambient stable, melt-processable, SCL multimetallic bromide hybrids (Mn2+,Cd2+; Mn2+,Zn2+; Benzyltributylammonium) with low T-g (15-16 degrees C), low T-m (90-100 degrees C), green luminescence, and high optical transparency. Structural, optical, thermal, and computational analyses highlight chemical design principles and support dopant (Mn2+) based luminescence. Rheological measurements confirm the SCL phase that shows thermal hysteresis and estimate relaxation time scales. This work provides a new material platform showcasing enhanced melt-processability for fabrication of moldable devices, unravelling chemical makeup-property correlation and expanding the material phase types of MHHs.</p>
1 aDas, Deep, Kumar1 aMarayathungal, Jumana, Hasin1 aPalakkolil, Athira1 aSarma, Dhritismita1 aKhan, Akram, Aadil1 aKumar, Praveen1 aKudlu, Ashwath1 aChoudhary, Mahendra1 aHathwar, Venkatesha, R.1 aPujala, Ravi, Kumar1 aMahata, Arup1 aKundu, Janardan  uhttps://library.ncl.res.in/content/supercooled-liquid-phases-luminescent-zero-dimensional-metal-halide-hybrids03093nas a2200181   4500008004100000245019000041210006900231260000800300300001400308490000700322520232100329100003102650700002402681700002502705700002802730700002402758856012902782       2026                        eng d00aExploring the interplay of electron density distribution and electrostatic potential in the interaction of nilutamide and flutamide with androgen receptors using quantum crystallography0 aExploring the interplay of electron density distribution and ele  cJAN  a3830-38490 v163 a<p>
	Prostate cancer is a malignant disease commonly found in men. Androgens support the growth and survival of prostate cancer cells. To control this growth and the spread of cancer cells, anti-androgen drugs are necessary to block androgen activity. Effective blocking of androgens depends mainly on the structure, intermolecular interactions and charge density distribution, electrostatic potential (ESP) and binding affinity of drug molecules. Nilutamide (NIL) and flutamide (FLU) are two structurally related non-steroidal anti-androgen drugs (NSAAs) which exhibit serious side effects. The present study explores the charge density distribution, electrostatic potential and intermolecular interactions of NIL and FLU determined from a high-resolution X-ray diffraction experiment and a solid-state quantum chemical theoretical study. Topological analysis of charge density reveals the electron density at the bond critical points of chemical bonds and intermolecular interactions. The electrostatic potential derived from the charge density distribution of both molecules in the crystal has been mapped, which allows a prediction of how the electrostatic interactions, hydrogen bonds, and van der Waals forces govern the binding of these two drug molecules with the androgen receptor at the electronic level. The ESP of interacting groups of both molecules in the androgen active site is approximated to the ESP of those groups in the crystals. The charge density distribution and the electrostatic potential of both molecules were compared. The difference in charge density is reflected in the ESP of NO2, CF3 and NH groups and the aromatic ring of both molecules, which is important for drug binding, metabolic stability and toxicity. A molecular docking simulation of both molecules with androgen receptors shows the difference in interactions and binding affinity in the binding pocket of the androgen receptor. The results of the high-resolution X-ray experiment and the advanced computational charge density study of NIL and FLU allows us to understand drug binding and is useful to relate their differing biological effects and toxicities at the electronic level. This information pertains to the design of a new potential androgen inhibitor with improved binding affinity and fewer side effects.</p>
1 aBalasubramanian, Hemalatha1 aPoomani, Kumaradhas1 aKandasamy, Saravanan1 aHathwar, Venkatesha, R.1 aGonnade, Rajesh, G.  uhttps://library.ncl.res.in/content/exploring-interplay-electron-density-distribution-and-electrostatic-potential-interaction