02441nas a2200277   4500008004100000022001400041245010600055210006900161260010600230300001200336490000800348520141600356653003001772653001701802653001401819653001601833653002201849100002401871700003001895700001701925700002901942700002101971700002001992700002402012856012702036       2016                        eng d  a0277-538700aPhotoluminescent tetrahedral d(10)-metal Schiff base complexes exhibiting highly ordered mesomorphism0 aPhotoluminescent tetrahedral d10metal Schiff base complexes exhi  aTHE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLANDbPERGAMON-ELSEVIER SCIENCE LTDcFEB  a150-1580 v1053 a<p>A series of four-coordinate d(10)-metal complexes of the type [ML2] {M = Zn, Cd, Hg; L = 4-nitro-2-((octadecylimino)methyl)phenol}, incorporating a new N-alkylated bidentate [N,O]-donor salicylaldimine Schiff base ligand, has been synthesized and characterized by elemental analyses, FT-IR, UV-Vis, H-1 NMR and FAB-mass spectroscopies. The ligand is non-mesomorphic and devoid of any photoluminescence. The zinc(II) and cadmium(II) complexes displayed highly ordered mesophases reminiscent of soft crystals. The phases have been characterized by polarizing optical microscopy (POM), differential scanning calorimetry (DSC) and powder X-ray diffraction (PXRD) studies. The complex of mercury(II) decomposed prior to melting. An orthogonal symmetry with a `herringbone' array for the zinc complex and a primitive triclinic symmetry (p(1)) for the cadmium complex, respectively, has been proposed. The complexes exhibited fluorescence at room temperature, both in the solution and in the solid state, with emission maxima in the blue region. Density functional theory (DFT) calculations carried out using the GAUSSIAN 09 program at the B3LYP level revealed a distorted tetrahedral geometry around the metal center in all the complexes. Natural bond orbital (NBO) analysis suggested appreciable charge transfer from the ligand to the metal center in the complexes. (C) 2015 Elsevier Ltd. All rights reserved.</p>10aDensity functional theory10aLuminescence10aMesophase10aSchiff base10aX-ray diffraction1 aChakraborty, Sutapa1 aPurkayastha, Debraj, Dhar1 aDas, Gobinda1 aBhattacharjee, Chira, R.1 aMondal, Paritosh1 aPrasad, Krishna1 aRao, D., S. Shankar  uhttp://library.ncl.res.in/content/photoluminescent-tetrahedral-d10-metal-schiff-base-complexes-exhibiting-highly-ordered-103409nas a2200325   4500008004100000022001400041245017000055210006900225260000800294300001100302490000900313520226000322653002602582653002302608653001602631653002602647100003102673700002502704700002502729700002102754700002902775700001602804700002302820700001702843700002202860700002202882700002202904700002802926856012902954       2023                        eng d  a0022-286000aSynthesis, characterization, crystal structure, in silico and computational studies on a novel Schiff base derived from α-chlorocinnamaldehyde and 4-aminoantipyrine0 aSynthesis characterization crystal structure in silico and compu  cOCT  a1359280 v12893 a<p>
	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; 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; 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; PLUSMN; 0.34 kcal/mol) and fibroblast growth factor receptor (FGFR) (-17.57 &amp; PLUSMN; 6.85 kcal/mol), indicating binding interactions with both protein targets.</p>
10aComputational studies10amolecular modeling10aSchiff base10aX-ray crystallography1 aAdimudo, Hillary, Chijioke1 aAgu, Chidike, Justus1 aOkenyeka, Obinna, U.1 aEddy, Nnabuk, O.1 aDim, Ebubechukwu, Nnamdi1 aDege, Necmi1 aBonardd, Sebastian1 aVanka, Kumar1 aIbezim, Akachukwu1 aIdika, Digbo, Iku1 aDiaz, David, Diaz1 aObasi, Nnamdi, Lawrence  uhttp://library.ncl.res.in/content/synthesis-characterization-crystal-structure-silico-and-computational-studies-novel-schiff