Sulfochloration of trifluoromethane. Theoretical study of the trifluoromethane sulfonyl radical

In relation with the photochemical mechanism of sulfochloration of trifluoromethane ab initio (SCF+CI) calculations were performed on CF 3SO 2 • and CH 3SO 2 • radicals. With optimization of all geometrical parameters the exothermicity of the formati reactions CF 3 •+SO 2→CF 3SO 2 • and CH 3 •+SO 2→...

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Published inChemical physics Vol. 135; no. 1; pp. 85 - 89
Main Authors Gonbeau, D., Guimon, M.F., Duplantier, S., Ollivier, J., Pfister-Guillouzo, G.
Format Journal Article
LanguageEnglish
Published Amsterdam Elsevier B.V 15.07.1989
Elsevier
Subjects
Atomic and molecular physics
Electron correlation calculations for atoms and molecules
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
Ab initio method
Orbital interaction
Theoretical study
Electron charge distribution
Spin density
Configuration interaction
Gaussian orbital
SCF method
Organic free radical
Polarization function
CI method
Heat of formation
Organic compounds
Conformation
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Summary:In relation with the photochemical mechanism of sulfochloration of trifluoromethane ab initio (SCF+CI) calculations were performed on CF 3SO 2 • and CH 3SO 2 • radicals. With optimization of all geometrical parameters the exothermicity of the formati reactions CF 3 •+SO 2→CF 3SO 2 • and CH 3 •+SO 2→CH 3SO 2 • were evaluated. For CH 3SO 2 • a experimental data; the low exothermicity calculated for CF 3SO 2 • indicates a dissociation stability clearly reduced in comparison with that for CH 3SO 2 •.
ISSN:0301-0104
DOI:10.1016/0301-0104(89)87007-7