AB INITIO QUANTUM-CHEMICAL CALCULATIONS OF THE ENERGIES AND STRUCTURES OF 1,2-ACETYLENEDITHIOL ISOMERS
Y. V. Frolov, A. V. Vashchenko, A. G. Mal'kina, B. A. Trofimov
Keywords: ab initio quantum-chemical calculations, 1,2-acetylenedithiol, 1,2-dithiet, 1,2-dithioglyoxal, aromaticity
Pages: 211-215
Abstract
Ab initio quantum-chemical calculations of 1,2-acetylenedithiol isomers were carried out. The MP2(full), DFT(B3PW91, MPW1PW91), G3, G3B3, and CBS-Q methods were used. According to the calculations, the most stable isomers were 1,2-dithiet, thiiranethione, and trans-1,2-dithioglyoxal. The necessity of including basis set functions with a large angular momentum in calculations was confirmed. The relatively high stability of 1,2-dithiet was attributed to the aromaticity of its four-membered ring. It was noted that the carbon-carbon bond in the three-membered rings of the cis- and trans-isomers of thiirenethiols was unusually short.
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