Sulfochloration of trifluoromethane. Theoretical study of the trifluoromethane sulfonyl radical

• Published in: Chemical 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
• Language: English
• 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

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→...