Conformationally induced double degenerate uneven sulfuranes

Michel Loos, Jean Louis Rivail, Árpád Kucsman, I. Csizmadia

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

In the case of constitutionally symmetric model sulfuranes, conformationally induced, doubly-degenerate molecular structures were predicted particularly for HS-SH2-SH and to some degree for +H2S-SH2-SH+ 2. The predicted difference between the two S-S bond lengths, obtained at the SCF level, using a 4-31G* basis set, were not large but significant: 0.0116 ± 0.00005 Å and 0.0135 ± 0.00005 Å for those two compounds, respectively. The role of electron correlation was studied using the Møller-Plesset perturbation theory.

Original languageEnglish
Pages (from-to)143-153
Number of pages11
JournalJournal of Molecular Structure: THEOCHEM
Volume230
Issue numberC
DOIs
Publication statusPublished - May 24 1991

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Electron correlations
Bond length
Molecular Structure
Molecular structure
self consistent fields
molecular structure
perturbation theory
Electrons
electrons

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

Conformationally induced double degenerate uneven sulfuranes. / Loos, Michel; Rivail, Jean Louis; Kucsman, Árpád; Csizmadia, I.

In: Journal of Molecular Structure: THEOCHEM, Vol. 230, No. C, 24.05.1991, p. 143-153.

Research output: Contribution to journalArticle

Loos, Michel ; Rivail, Jean Louis ; Kucsman, Árpád ; Csizmadia, I. / Conformationally induced double degenerate uneven sulfuranes. In: Journal of Molecular Structure: THEOCHEM. 1991 ; Vol. 230, No. C. pp. 143-153.
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