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Crystal structure and DFT computational studies of (E)-2,4-di-tert-butyl-6-{[3-(trifluoromethyl)benzyl]-iminomethyl}phenol
(Int Union Crystallography, 2020)
The title compound, C23H28F3NO, is an ortho-hydroxy Schiff base compound, which adopts the enol-imine tautomeric form in the solid state. The molecular structure is not planar and the dihedral angle between the planes of ...
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, DFT computations and antimicrobial activity of a Schiff base derived from 2-hydroxynaphthaldehyde: Remarkable solvent effect
(Elsevier, 2020)
A new Schiff base bearing sulfonamide group was synthesized and characterized by spectroscopic techniques. Its spectroscopic properties were investigated through density functional theory (DFT/B3LYP) method with the ...
Synthesis of a new heterocyclic Schiff base ligand "(E)-5-benzoyl-4-phenyl-1-((pyridin-2-ylmethylene) amino) pyrimidin-2(1H)-one": An experimental and computational modeling study
(Elsevier Science Bv, 2017)
In this study, a new heterocyclic Schiff base has been synthesized and characterized using FT-IR, NMR (H-1 NMR, C-13 NMR), UV-Vis, Mass spectroscopies and single-crystal X-ray diffraction method. The molecular geometry ...
Theoretical investigation of thione-thiol tautomerism, intermolecular double proton transfer reaction and hydrogen bonding interactions in 4-ethyl-5-(2-hydroxyphenyl)-2H-1,2,4-triazole-3(4H)-thione
(Elsevier, 2013)
The thione-thiol tautomerism and intermolecular double proton transfer reaction for the title triazole compound were studied at the B3LYP level of theory using 6-311++G(d,p) basis function. The solvent effect on the proton ...
Quantum chemical study of tautomerism in 2-[(4-phenylthiazol-2-yl)hydrazonomethyl] phenol
(Elsevier Science Bv, 2016)
The relative stabilities of five tautomers of 2-[(4-phenylthiazol-2-yl)hydrazonomethyl]phenol were calculated at the B3LYP/6-311+G(d,p) and MP2/6-311+G(d,p) levels of theory. The possible tautomeric transformations were ...
Theoretical and experimental investigation of 4-[(2-hydroxy-3-methylbenzylidene)amino]benzenesulfonamide: Structural and spectroscopic properties, NBO, NLO and NPA analysis
(Elsevier Science Bv, 2015)
The sulfonamide compound, 4[(2-hydroxy-3-methylbenzylidene)amino]benzenesulfonamide was synthesized and grown as a high quality single crystal by the slow evaporation solution growth technique. The structure of the compound ...
Molecular structure, spectroscopic characterization and DFT calculations of a novel (Z)-1-[(2-Ethylphenylamino)methylene]naphthalene-2(1H)-one
(Elsevier, 2015)
A novel Schiff base compound (Z)-1-[(2-Ethylphenylamino)methylene]naphthalene-2(1H)-one was synthesized from the reaction of 2-hydroxy-1-naphthaldehyde with 2-ethylaniline. The structural properties of the compound have ...
Direct and solvent-assisted thione-thiol tautomerism in 5-(thiophen-2-yl)-1,3,4-oxadiazole-2(3H)-thione: Experimental and molecular modeling study
(Elsevier, 2014)
The compound has been synthesized and characterized by IR, NMR and X-ray diffraction. Quantum chemical calculations at B3LYP/6-311++G(d,p) level were performed to study the molecular and spectroscopic properties, conformational ...
Direct and solvent-assisted keto-enol tautomerism and hydrogen-bonding interactions in 4-(m-chlorobenzylamino)-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one: a quantum-chemical study
(Springer, 2015)
The tautomeric equilibrium of the title triazole compound was computationally analyzed at the B3LYP/6-311++G(d,p) and MP2/6-311++G(d, p) levels of theory. The solvent effect was considered for three solvents (chloroform, ...
