Journal of Structural Chemistry

, Volume 50, Issue 2, pp 195–200

Ab initio quantum-chemical calculations of the energies and structures of 1,2-acetylenedithiol isomers

  • Yu. V. Frolov
  • A. V. Vashchenko
  • A. G. Mal’kina
  • B. A. Trofimov
Article

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.

Keywords

ab initio quantum-chemical calculations 1,2-acetylenedithiol 1,2-dithiet 1,2-dithioglyoxal aromaticity 

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Copyright information

© Pleiades Publishing, Ltd. 2009

Authors and Affiliations

  • Yu. V. Frolov
    • 1
  • A. V. Vashchenko
    • 1
  • A. G. Mal’kina
    • 1
  • B. A. Trofimov
    • 1
  1. 1.A. E. Favorskii Institute of Chemistry, Siberian DivisionRussian Academy of SciencesIrkutskRussia

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