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Tautomerism in 4-chlorophenyl benzoylcarbamodithioate: Experimental and DFT study

Aydin, Fatma; Arslan, N. Burcu; Özdemir, Namık (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

Arslan, N. Burcu; Özdemir, Namık; Dayan, Osman; Dege, Necmi; Koparir, Metin; Koparir, Pelin; Muglu, Halit (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 ...