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Toplam kayıt 5, listelenen: 1-5
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 ...
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 ...
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, ...