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Synthesis, molecular structure, hirshfeld surface analysis, spectroscopic and computational studies (DFT) of 6,6'-((1E,1'E)-(1,2-phenylenebis(azanylylidene))bis(methanylylidene))bis(2-(tert-butyl)-4-methylphenol)
(Turkish Chemical Society, 2019)
Schiff bases have been used in biological processes and as chelating agents for several decades. In this work, a Schiff base compound was obtained with the condensation of o-phenylenediamine and an aromatic aldehyde. The ...
Experimental and ab initio Computational Studies on Dimethyl-(4-{4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-hydrazonomethyl}-phenyl)-amine
(Wiley-V C H Verlag Gmbh, 2010)
A new hydrazone derivative compound has been synthesized and characterized by IR, H-1-NMR, C-13-NMR and UV-vis. spectroscopy techniques, elemental analysis and single-crystal X-ray diffraction (XRD). The new compound ...
An X-ray and DFT computational study on 1-(Naphthalene-2-yl)-2-(1H-pyrazol- 1-yl) ethanone O-butyl Oxime
(2012)
The title compound, 1-(naphthalene-2-yl)-2-(1H-pyrazol-1-yl)ethanone O-butyl oxime, I, was synthesized. The crystal and molecular structures of I were determined by IR, 1H-NMR, mass spectrum, elemental analysis and X-ray ...
Synthesis, crystal structure and conformational analysis of (E)-5-methoxy2-((4-methoxyphenylimino)methyl)phenol
(2010)
The title compound, (E)-5-memoxy-2-((4-memoxyphenylimino)methyl)phenol (C15H15NO3), crystallizes in monoclinic, space group P21/c with a = 9.4361(6), b = 10.6212(5), c = 12.9338(9) Å, ? = 93.064(5)°, V= 1294.41(14) Å3, Z ...
X-ray, spectroscopic and computational studies of [N’-(2-hydroxy-3-ethoxybenzylidene)- 4-methylbenzenesulfonohydrazide] copper(II)
(Nova Science Publishers, Inc., 2017)
The C30H30CuN4O8S2 (1) complex has been investigated and characterized by single crystal X-ray diffraction (CIF file CCDC no. 955436), Infrared (IR), Ultraviolet-visible (UV-vis) and Density Functional Theory (DFT) from ...
Synthesis, crystal structure, DFT calculations, Hirshfeld surface, vibrational and optical properties of a novel hybrid non-centrosymmetric material (C10H15N2)2H2P2O7
(Elsevier B.V., 2019)
This present work undertakes the study of a novel organic–inorganic hybrid material, which has been obtained successfully by an acid-base reaction at room temperature and structurally studied by the single crystal X-ray ...
(E)-1-[4-(2-hydroxy-5-methoxybenzylideneamino)-phenyl]ethanone and (E)-1-[4-(2-hydroxy-4-methoxybenzylideneamino)phenyl]ethanone: X-ray and DFT-calculated structures
(2011)
The isomeric structures of (E)-1-[4-(2-hydroxy-5-methoxybenzylideneamino)- phenyl] ethanone (I) and (E)-1-[4-(2-hydroxy-4-methoxybenzylideneamino)phenyl] ethanone (II), both C16H15NO3, have been determined using X-ray ...
Structural and Spectroscopic Characterization of N-(2-Amino-4,5-Dichlorophenyl)-N-(Phenylsulfonyl)Benzenesulfonamide: a Joint Experimental and Quantum Chemical Study
(Springer, 2019)
The new sulfonamide compound (C18H14Cl2N2O4S2) has been isolated from the reaction of 4,5-dichloro-1,2-diaminobenzen and benzensulfonyl chloride in the presence triethylamine in THF. X-ray diffraction, Hirshfeld surface ...
Synthesis, crystal structure, spectroscopic characterization and nonlinear optical properties of (Z)-N '-(2,4-dinitrobenzylidene)-2-(quinolin-8-yloxy) acetohydrazide
(Elsevier Science Bv, 2019)
New organic compound of (Z) -N'- (2, 4-dinitrobenzylidene) -2- (quinolin-8-yloxy) acetohydrazide (DBQA) was synthesized for the first time and its structural characterization was performed by single crystal X-ray diffraction ...
Synthesis, crystal structure, photophysical properties, density functional theory calculations and molecular docking studies on Cd(II) complex of 4,4 '-dimethyl-2,2 '-dipyridyl
(Elsevier, 2020)
A Cd(II) complex containing 4,4'-dimethyl-2,2'-dipyridyl (dmbpy) and nitrate (NO3-) was synthesized, and its crystal structure was determined by single crystal X-ray diffraction method. A detailed investigation on the ...
