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Tautomerism in 4-chlorophenyl benzoylcarbamodithioate: Experimental and DFT study
(Elsevier Science Bv, 2017)
The title dithiocarbamate compound was synthesized, and characterised by means of spectroscopic and single-crystal X-ray diffraction methods. Density functional theory method with the 6-311++G(d,p) basis set was employed ...
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 ...
Palladium(II) complexes bearing bidentate pyridyl-sulfonamide ligands: Synthesis and catalytic applications
(Pergamon-Elsevier Science Ltd, 2015)
New palladium(II) complexes aPd(1-5)(2)], 6-10, (1-5 = bidentate pyridyl-sulfonamide ligands)) were obtained from the reaction between Pd(OAc)(2) and bidentate pyridyl-sulfonamide ligands. The synthesized compounds were ...
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, ...
