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-000714nas a2200205   4500008004100000022001400041245008700055210006900142260000800211300000900219490000700228653003300235653002200268653002600290100001900316700001500335700002500350700002000375856011300395       2014                        eng d  a2053-273300aCocrystals/salts of Furosemide : Interesting case of colour cocrystal polymorphism0 aCocrystalssalts of Furosemide Interesting case of colour cocryst  cMAY  aC7240 v7010aColor cocrystal polymorphism10aSandwich assembly10aStacking interactions1 aSangtani, Ekta1 aJha, Kunal1 aMunshi, Parthapratim1 aGonnade, Rajesh  uhttps://library.ncl.res.in/content/cocrystalssalts-furosemide-interesting-case-colour-cocrystal-polymorphism02858nas a2200217   4500008004100000022001400041245009400055210006900149260007100218300001400289490000700303520205200310100001902362700002402381700002502405700002302430700001902453700002502472700002402497856011902521       2015                        eng d  a1528-748300aFurosemide cocrystals with pyridines: an interesting case of color cocrystal polymorphism0 aFurosemide cocrystals with pyridines an interesting case of colo  a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcDEC  a5858-58720 v153 a<p>Furosemide (FS), a loop diuretic drug commonly used for the treatment of hypertension and edema, exhibited color cocrystal polymorphism with coformer 4,4'-bipyridine (4BPY) in the stoichiometry 2:1, albeit both the API and the cocrystal former are colorless. Crystallization from ethanol, isopropanol, ethanol-water (v/v, 1/1) mixture, and acetonitrile yielded pale yellow (form II, thin needles) and orange (form 1II, blocks) cocrystals concomitantly. Needles appeared from solution within a day, while the blocks were obtained after 1-2 days from the same flask, indicating that yellow needles were formed faster and the orange blocks were perhaps formed under thermodynamic conditions. Form 1I cocrystals could also be produced from the variety of common solvents. Cocrystallization of FS with 2,2'-bipyridine (2BPY) and 4-aminopyridine (4AP) gave colorless cocrystals 2 and 3, respectively, and did not exhibit polymorphism. The single-crystal X-ray structures, powder X-ray diffraction, photophysical characterization, differential scanning calorimetry, hot stage microscopy studies, and density functional theory (DFT) calculations provide insight into the structure property relationship. The common structural features observed in all of the structures is the formation of sandwich motifs comprising FS and pyridines through pi-stacking interactions. These motifs are linked differently through hydrogen bonding interactions in all three directions. The significant color difference between the two cocrystals dimorphs could be attributed to the different pi-stacking patterns and hydrogen bonding interactions between molecules of FS and 4BPY in their cocrystal structures. Investigation on the origin of the color difference using DFT calculations revealed the decrease in HOMO-LUMO gap for form 1II cocrystals (orange) compared to form 1I crystals (light yellow). The crystal-to-crystal thermal transformation of form 1I crystals to form 1II crystals of 1 suggests the role of pi-stacking assemblies in driving the self-assembly.</p>1 aSangtani, Ekta1 aSahu, Sanjay, Kumar1 aThorat, Shridhar, H.1 aGawade, Rupesh, L.1 aJha, Kunal, K.1 aMunshi, Parthapratim1 aGonnade, Rajesh, G.  uhttps://library.ncl.res.in/content/furosemide-cocrystals-pyridines-interesting-case-color-cocrystal-polymorphism-001205nas a2200229   4500008004100000022001400041245012500055210006900180260011000249300001600359490000700375520028300382100002200665700002500687700002100712700001900733700002500752700002400777700002500801700002100826856012800847       2015                        eng d  a1359-734500aHighly emissive organic solids with remarkably broad color tunability based on N,C-chelate, four-coordinate organoborons0 aHighly emissive organic solids with remarkably broad color tunab  aTHOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLANDbROYAL SOC CHEMISTRYcSEP  a16115-161180 v513 a<p>Molecular fluorophores based on N,C-chelate, four-coordinate organo-borons exhibit tunable solid-state emission colors that cover the whole visible region from blue to red. The emission color can be tuned through the substituents on either quinolines or the boron center.</p>1 aShaikh, Aslam, C.1 aRanade, Dnyanesh, S.1 aThorat, Shridhar1 aMaity, Arunava1 aKulkarni, Prasad, P.1 aGonnade, Rajesh, G.1 aMunshi, Parthapratim1 aPatil, Nitin, T.  uhttps://library.ncl.res.in/content/highly-emissive-organic-solids-remarkably-broad-color-tunability-based-nc-chelate-four-001394nas a2200181   4500008004100000245010500041210006900146260000800215300001600223490000700239520071700246100001900963700002500982700002401007700002501031700002401056856013201080       2017                        eng d00aSalts and cocrystals of furosemide with pyridines: differences in π-Stacking and color polymorphism0 aSalts and cocrystals of furosemide with pyridines differences in  cJUN  a3071–30870 v173 a<p>Furosemide (FS), a loop diuretic drug that has a potential to exhibit polymorphism, produced color polymorphs of orange (form 1I) and yellow (form 1II) concomitantly with coformer 1, 2-bis(4-pyridyl)ethylene. However, cocrystallization of FS with other pyridines yielded colorless salts (2 and 4) and cocrystals (3 and 5). The significant color difference between the two polymorphs (forms 1I and 1II) could be attributed to the dissimilar π-stacking patterns between the two components and differences in their highest occupied molecular orbital−lowest unoccupied molecular orbital gap. The molecular packing of form 1I and 2 is very similar, but 2 is colorless due to lack of extended π-conjugation.</p>1 aSangtani, Ekta1 aMandal, Suman, Kumar1 aSreelakshmi, A., S.1 aMunshi, Parthapratim1 aGonnade, Rajesh, G.  uhttps://library.ncl.res.in/content/salts-and-cocrystals-furosemide-pyridines-differences-%CF%80-stacking-and-color-polymorphism