CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Unidad Ejecutora - UE
A Quantum Chemistry Approach to the Force Fields of the Asymmetrical Thionyl Halides FS(O)Cl, CF3S(O)F and CF3S(O)Cl.
A. C. CORONEL; M. E. GARGIULO; E. L. VARETTI; L. E. FERNÁNDEZ
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B - A JOURNAL OF CHEMICAL SCIENCES
VERLAG Z NATURFORSCH
Año: 2011 vol. 66b p. 499 - 499
The vibrational properties of the asymmetrical thionyl halides FS(O)Cl, CF3S(O)F and CF3S(O)Clwere studied by means of density functional theory (DFT) techniques. The available experimentaldata and assignments for these molecules were compared with the theoretical results and revised.These data were subsequently used in the definition of the corresponding scaled quantum mechanics(SQM) force fields. A set of internal force constants was also calculated from such force fields.