A Quantum Chemistry Approach to the Force Fields of the Asymmetrical Thionyl Halides FS(O)Cl, CF3S(O)F and CF3S(O)Cl

作者：Coronel Angelina del C; Gargiulo Myriam E; Varetti Eduardo L; Fernandez Lis E^*

来源：Zeitschrift Fur Naturforschung Section B-a Journal of Chemical Sciences, 2011, 66(5): 499-504.

DOI：10.5560/ZNB.2011.66b0499

• Thionyl Halides
• Force Constants
• Structure
• DFT Calculations

The vibrational properties of the asymmetrical thionyl halides FS(O)Cl, CF3S(O)F and CF3S(O)Cl were studied by means of density functional theory (DFT) techniques. The available experimental data 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.

• 出版日期2011-5