A quantum chemistry approach to the force fields of the thionyl and selenyl halides, SOX2 and SeOX2

L. E. FERNÁNDEZ; E. L. VARETTI

ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B - A JOURNAL OF CHEMICAL SCIENCES

Año: 2007 vol. 62 p. 1 - 6

0932-0776

     Force fields and vibrational frequencies were calculated for the molecules SOX2 and  SeOX2, with X = F, Cl, Br, using DFT techniques. The previously available experimental data and assignments for the six molecules were confirmed by the theoretical results. These data were subsequently used in the definition of the corresponding scaled quantum mechanics (SQM) force fields. A comparison of the obtained internal force constants is made with results  reported by other authors for the studied species.