A quantum chemistry approach to the force fields of the asymmetrical thionyl halides FS(O)Cl, CF<sub>3</sub>S(O)F and CF<sub>3</sub>S(O)Cl

The vibrational properties of the asymmetrical thionyl halides FS(O)Cl, CF<sub>3</sub>SS(O)F and CF<sub>3</sub>SS(O)Cl were studied by means of density functional theory (DFT) techniques. The available experimental data and assignments for these molecules were compared with t...

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Detalles Bibliográficos
Autores principales: Coronel, Angelina del Carmen, Gargiulo, Myriam E., Varetti, Eduardo Lelio, Fernández, Lis E.
Formato: Articulo
Lenguaje:Inglés
Publicado: 2011
Materias:
Química
DFT calculations
Force constants
Structure
Thionyl Halides
Estructura Molecular
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/84339
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
Descripción
Sumario:The vibrational properties of the asymmetrical thionyl halides FS(O)Cl, CF<sub>3</sub>SS(O)F and CF<sub>3</sub>SS(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.

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