Ab initio study of the energy hypersurface of uneven sulfuranes. Dissociation of HCl from Cl-SH (OH)-Cl

Gábor I. Csonka, Michel Loos, Árpád Kucsman, Imre G. Csizmadia

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The MP2/6-311G(d) level of theory has been applied to answer the question of how the geometry and total energy changes with respect to lengthening of the S-Cl bond in Cl-SH(OH)-Cl. The results predict that the title compound would readily dissociate forming HC1 and Cl-S(H)O. The dissociation energy is calculated at the G2(MP2) and CCSD (T) /6-311G(d) levels of theory with zero-point and basis set corrections. Our finding that the sulfurane structure is trapped at a high energy minimum relative to the HCl and SH(O)Cl component molecules implies that sulfurane synthesis from those components is energetically an uphill process.

Original languageEnglish
Pages (from-to)203-208
Number of pages6
JournalChemical Physics Letters
Issue number1-2
Publication statusPublished - Nov 18 1994


ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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