A Quantum chemical study on the relative thermodynamic stabilities of the two isomeric species of C2H3S+

Imre G. Csizmadia, A. Jonathan Duke, Vittorio Lucchini, Giorgio Modena

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Abstract

Non-empirical SCF-MO wave functions were computed for the two limiting structures of C2H3S+ with full geometry optimization using three different atomic orbital bases. It was found that the bridged structure (thiirenium ion) was somewhat more stable (1-14 kcal mol -1 depending on the basis set) than the open structure (β-thiovinyl cation). The barrier of interconversion between these two valence tautomers was calculated to be 12.8 kcal mol-1 without geometry optimization. The pyramidal inversion at sulphur in the thiirenium ion was computed to be 72.9 kcal mol-1.

Original languageEnglish
Pages (from-to)1808-1812
Number of pages5
JournalJournal of the Chemical Society, Perkin Transactions 2
Issue number15
DOIs
Publication statusPublished - Jan 1 1974

ASJC Scopus subject areas

  • Chemistry(all)

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