A Quantum Chemistry Approach to the Force Fields of the Thionyl and Selenyl Halides, SOX2 and SeOX2

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 de...

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Guardado en:
Detalles Bibliográficos
Autores principales: Fernández, Lis E., Varetti, Eduardo Lelio
Formato: Articulo
Lenguaje:Inglés
Publicado: 2007
Materias:
Química
Thionyl Halides
Selenyl Halides
Force Constants
Structure
DFT Calculations
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/120125
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
Descripción
Sumario: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.

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