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

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

Research output: Contribution to journal › Journal article › Research › peer-review

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 language	English
Journal	Journal of Sulfur Chemistry
Volume	25
Issue number	2-3
Pages (from-to)	111-123
ISSN	1741-5993
Publication status	Published - 2004

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@article{851b530f2eb349d39298b3a75d7def53,

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

abstract = "Trichlorothioacetyl chloride 1, tetrachlorothiirane 2, and trichloroethenesulfenyl chloride 3 and the equilibria between them have been investigated by ab initio Hartree-Fock (HF), M{\o}ller-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.",

author = "Pedersen, {Kim Vestergaard} and Henrik Christensen and Irene Shim and Senning, {Alexander Erich Eugen}",

year = "2004",

language = "English",

volume = "25",

pages = "111--123",

journal = "Journal of Sulfur Chemistry",

issn = "1741-5993",

publisher = "CRC Press/Balkema",

number = "2-3",

}

Ab initio Investigations of the Equilibria between Trichlorothioacetyl Chloride, Tetrachlorothiirane, and Trichloroethenesulfenyl Chloride, their Reactants and Decomposition Products. / Pedersen, Kim Vestergaard; Christensen, Henrik; Shim, Irene; Senning, Alexander Erich Eugen.

In: Journal of Sulfur Chemistry, Vol. 25, No. 2-3, 2004, p. 111-123.

Research output: Contribution to journal › Journal article › Research › peer-review

TY - JOUR

T1 - Ab initio Investigations of the Equilibria between Trichlorothioacetyl Chloride, Tetrachlorothiirane, and Trichloroethenesulfenyl Chloride, their Reactants and Decomposition Products

AU - Pedersen, Kim Vestergaard

AU - Christensen, Henrik

AU - Shim, Irene

AU - Senning, Alexander Erich Eugen

PY - 2004

Y1 - 2004

N2 - 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.

AB - 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.

M3 - Journal article

VL - 25

SP - 111

EP - 123

JO - Journal of Sulfur Chemistry

JF - Journal of Sulfur Chemistry

SN - 1741-5993

IS - 2-3

ER -