A Quantum Chemistry Approach to the Force Fields of the Thionyl and Selenyl Halides, SOX2 and SeOX2
- Autores
- Fernández, Lis E.; Varetti, Eduardo Lelio
- Año de publicación
- 2007
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- 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.
Publicado on line 2014.
Centro de Química Inorgánica - Materia
-
Química
Thionyl Halides
Selenyl Halides
Force Constants
Structure
DFT Calculations - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- http://creativecommons.org/licenses/by-nc-nd/3.0/
- Repositorio
.jpg)
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/120125
Ver los metadatos del registro completo
| id |
SEDICI_26ec951921d172257389767c5929e11f |
|---|---|
| oai_identifier_str |
oai:sedici.unlp.edu.ar:10915/120125 |
| network_acronym_str |
SEDICI |
| repository_id_str |
1329 |
| network_name_str |
SEDICI (UNLP) |
| spelling |
A Quantum Chemistry Approach to the Force Fields of the Thionyl and Selenyl Halides, SOX2 and SeOX2Fernández, Lis E.Varetti, Eduardo LelioQuímicaThionyl HalidesSelenyl HalidesForce ConstantsStructureDFT CalculationsForce 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.Publicado on line 2014.Centro de Química Inorgánica2007info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf1491-1496http://sedici.unlp.edu.ar/handle/10915/120125enginfo:eu-repo/semantics/altIdentifier/issn/1865-7117info:eu-repo/semantics/altIdentifier/doi/10.1515/znb-2007-1205info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-nd/3.0/Creative Commons Attribution-NonCommercial-NoDerivs 3.0 Unported (CC BY-NC-ND 3.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-29T11:28:24Zoai:sedici.unlp.edu.ar:10915/120125Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:28:24.825SEDICI (UNLP) - Universidad Nacional de La Platafalse |
| dc.title.none.fl_str_mv |
A Quantum Chemistry Approach to the Force Fields of the Thionyl and Selenyl Halides, SOX2 and SeOX2 |
| title |
A Quantum Chemistry Approach to the Force Fields of the Thionyl and Selenyl Halides, SOX2 and SeOX2 |
| spellingShingle |
A Quantum Chemistry Approach to the Force Fields of the Thionyl and Selenyl Halides, SOX2 and SeOX2 Fernández, Lis E. Química Thionyl Halides Selenyl Halides Force Constants Structure DFT Calculations |
| 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 |
A Quantum Chemistry Approach to the Force Fields of the Thionyl and Selenyl Halides, SOX2 and SeOX2 |
| dc.creator.none.fl_str_mv |
Fernández, Lis E. Varetti, Eduardo Lelio |
| author |
Fernández, Lis E. |
| author_facet |
Fernández, Lis E. Varetti, Eduardo Lelio |
| author_role |
author |
| author2 |
Varetti, Eduardo Lelio |
| author2_role |
author |
| dc.subject.none.fl_str_mv |
Química Thionyl Halides Selenyl Halides Force Constants Structure DFT Calculations |
| topic |
Química Thionyl Halides Selenyl Halides Force Constants Structure DFT Calculations |
| dc.description.none.fl_txt_mv |
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. Publicado on line 2014. Centro de Química Inorgánica |
| 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. |
| publishDate |
2007 |
| dc.date.none.fl_str_mv |
2007 |
| dc.type.none.fl_str_mv |
info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Articulo http://purl.org/coar/resource_type/c_6501 info:ar-repo/semantics/articulo |
| format |
article |
| status_str |
publishedVersion |
| dc.identifier.none.fl_str_mv |
http://sedici.unlp.edu.ar/handle/10915/120125 |
| url |
http://sedici.unlp.edu.ar/handle/10915/120125 |
| dc.language.none.fl_str_mv |
eng |
| language |
eng |
| dc.relation.none.fl_str_mv |
info:eu-repo/semantics/altIdentifier/issn/1865-7117 info:eu-repo/semantics/altIdentifier/doi/10.1515/znb-2007-1205 |
| dc.rights.none.fl_str_mv |
info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by-nc-nd/3.0/ Creative Commons Attribution-NonCommercial-NoDerivs 3.0 Unported (CC BY-NC-ND 3.0) |
| eu_rights_str_mv |
openAccess |
| rights_invalid_str_mv |
http://creativecommons.org/licenses/by-nc-nd/3.0/ Creative Commons Attribution-NonCommercial-NoDerivs 3.0 Unported (CC BY-NC-ND 3.0) |
| dc.format.none.fl_str_mv |
application/pdf 1491-1496 |
| dc.source.none.fl_str_mv |
reponame:SEDICI (UNLP) instname:Universidad Nacional de La Plata instacron:UNLP |
| reponame_str |
SEDICI (UNLP) |
| collection |
SEDICI (UNLP) |
| instname_str |
Universidad Nacional de La Plata |
| instacron_str |
UNLP |
| institution |
UNLP |
| repository.name.fl_str_mv |
SEDICI (UNLP) - Universidad Nacional de La Plata |
| repository.mail.fl_str_mv |
alira@sedici.unlp.edu.ar |
| _version_ |
1844616162458992640 |
| score |
13.070432 |