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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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
id I19-R120-10915-120125
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Química
Thionyl Halides
Selenyl Halides
Force Constants
Structure
DFT Calculations
spellingShingle Química
Thionyl Halides
Selenyl Halides
Force Constants
Structure
DFT Calculations
Fernández, Lis E.
Varetti, Eduardo Lelio
A Quantum Chemistry Approach to the Force Fields of the Thionyl and Selenyl Halides, SOX2 and SeOX2
topic_facet Química
Thionyl Halides
Selenyl Halides
Force Constants
Structure
DFT Calculations
description 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.
format Articulo
Articulo
author Fernández, Lis E.
Varetti, Eduardo Lelio
author_facet Fernández, Lis E.
Varetti, Eduardo Lelio
author_sort Fernández, Lis E.
title A Quantum Chemistry Approach to the Force Fields of the Thionyl and Selenyl Halides, SOX2 and SeOX2
title_short A Quantum Chemistry Approach to the Force Fields of the Thionyl and Selenyl Halides, SOX2 and SeOX2
title_full A Quantum Chemistry Approach to the Force Fields of the Thionyl and Selenyl Halides, SOX2 and SeOX2
title_fullStr A Quantum Chemistry Approach to the Force Fields of the Thionyl and Selenyl Halides, SOX2 and SeOX2
title_full_unstemmed A Quantum Chemistry Approach to the Force Fields of the Thionyl and Selenyl Halides, SOX2 and SeOX2
title_sort quantum chemistry approach to the force fields of the thionyl and selenyl halides, sox2 and seox2
publishDate 2007
url http://sedici.unlp.edu.ar/handle/10915/120125
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