Ab initio Investigations of the Equilibria between Trichlorothioacetyl Chloride, Tetrachlorothiirane, and Trichloroethenesulfenyl Chloride, their Reactants and Decomposition Products

Kim Vestergaard Pedersen, Henrik Christensen, Irene Shim, Alexander Erich Eugen Senning

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Abstract

Trichlorothioacetyl chloride 1, tetrachlorothiirane 2, and trichloroethenesulfenyl chloride 3 and the equilibria between them have been investigated by ab initio Hartree-Fock (HF), Møller-Plesset second order perturbation (MP2) calculations, and by Gaussian-3 theory, G3(MP2). The transition states of the isomerization reactions have been identified. Also investigated were possible reactions leading to the isomers and their possible decomposition products. The results show that the unobserved isomerization reactions are feasible.
Original languageEnglish
JournalJournal of Sulfur Chemistry
Volume25
Issue number2-3
Pages (from-to)111-123
ISSN1741-5993
Publication statusPublished - 2004

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