CEQUINOR 05415
CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Unidad Ejecutora - UE
artículos
Título:
A Quantum Chemistry Approach to the Force Fields of the Asymmetrical Thionyl Halides FS(O)Cl, CF3S(O)F and CF3S(O)Cl.
Autor/es:
A. C. CORONEL; M. E. GARGIULO; E. L. VARETTI; L. E. FERNÁNDEZ
Revista:
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B - A JOURNAL OF CHEMICAL SCIENCES
Editorial:
VERLAG Z NATURFORSCH
Referencias:
Año: 2011 vol. 66b p. 499 - 504
ISSN:
0932-0776
Resumen:
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.
