Structural and vibrational theoretical analysis of the vanadium oxotrihalides, VOX3 (X=F, Cl, Br, I)

Autores
Socolsky, Cecilia; Brandán, S. A.; Ben Altabef, Aida; Varetti, Eduardo Lelio
Año de publicación
2004
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A structural and vibrational theoretical study of the vanadium oxotrihalides VOX3 (X ¼ F, Cl, Br, I) was performed employing ab initio (RHF) and Density Functional Theory methods. The existing vibrational data for the first three molecules were used together with the theoretical force fields to obtain the corresponding scaled force constants. The spectrum of the still unknown VOI3 was predicted using the experimental and calculated wavenumbers for the lighter molecules. The observed trends in geometrical and vibrational parameters for this series of molecules are discussed.
Fil: Socolsky, Cecilia. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina
Fil: Brandán, S. A.. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina
Fil: Ben Altabef, Aida. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Varetti, Eduardo Lelio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas; Argentina
Materia
Espectroscopia vibracional
Vibrational properties
Density functional theory calculations
Force constants
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/103269
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/103269
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Structural and vibrational theoretical analysis of the vanadium oxotrihalides, VOX3 (X=F, Cl, Br, I)Socolsky, CeciliaBrandán, S. A.Ben Altabef, AidaVaretti, Eduardo LelioEspectroscopia vibracionalVibrational propertiesDensity functional theory calculationsForce constantshttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1A structural and vibrational theoretical study of the vanadium oxotrihalides VOX3 (X ¼ F, Cl, Br, I) was performed employing ab initio (RHF) and Density Functional Theory methods. The existing vibrational data for the first three molecules were used together with the theoretical force fields to obtain the corresponding scaled force constants. The spectrum of the still unknown VOI3 was predicted using the experimental and calculated wavenumbers for the lighter molecules. The observed trends in geometrical and vibrational parameters for this series of molecules are discussed.Fil: Socolsky, Cecilia. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; ArgentinaFil: Brandán, S. A.. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; ArgentinaFil: Ben Altabef, Aida. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Varetti, Eduardo Lelio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas; ArgentinaElsevier Science2004-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/103269Socolsky, Cecilia; Brandán, S. A.; Ben Altabef, Aida; Varetti, Eduardo Lelio; Structural and vibrational theoretical analysis of the vanadium oxotrihalides, VOX3 (X=F, Cl, Br, I); Elsevier Science; Journal of Molecular Structure Theochem; 672; 1-3; 3-2004; 45-500166-1280CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.theochem.2003.11.006info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:53:46Zoai:ri.conicet.gov.ar:11336/103269instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 09:53:46.252CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Structural and vibrational theoretical analysis of the vanadium oxotrihalides, VOX3 (X=F, Cl, Br, I)
title Structural and vibrational theoretical analysis of the vanadium oxotrihalides, VOX3 (X=F, Cl, Br, I)
spellingShingle Structural and vibrational theoretical analysis of the vanadium oxotrihalides, VOX3 (X=F, Cl, Br, I)
Socolsky, Cecilia
Espectroscopia vibracional
Vibrational properties
Density functional theory calculations
Force constants
title_short Structural and vibrational theoretical analysis of the vanadium oxotrihalides, VOX3 (X=F, Cl, Br, I)
title_full Structural and vibrational theoretical analysis of the vanadium oxotrihalides, VOX3 (X=F, Cl, Br, I)
title_fullStr Structural and vibrational theoretical analysis of the vanadium oxotrihalides, VOX3 (X=F, Cl, Br, I)
title_full_unstemmed Structural and vibrational theoretical analysis of the vanadium oxotrihalides, VOX3 (X=F, Cl, Br, I)
title_sort Structural and vibrational theoretical analysis of the vanadium oxotrihalides, VOX3 (X=F, Cl, Br, I)
dc.creator.none.fl_str_mv Socolsky, Cecilia
Brandán, S. A.
Ben Altabef, Aida
Varetti, Eduardo Lelio
author Socolsky, Cecilia
author_facet Socolsky, Cecilia
Brandán, S. A.
Ben Altabef, Aida
Varetti, Eduardo Lelio
author_role author
author2 Brandán, S. A.
Ben Altabef, Aida
Varetti, Eduardo Lelio
author2_role author
author
author
dc.subject.none.fl_str_mv Espectroscopia vibracional
Vibrational properties
Density functional theory calculations
Force constants
topic Espectroscopia vibracional
Vibrational properties
Density functional theory calculations
Force constants
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv A structural and vibrational theoretical study of the vanadium oxotrihalides VOX3 (X ¼ F, Cl, Br, I) was performed employing ab initio (RHF) and Density Functional Theory methods. The existing vibrational data for the first three molecules were used together with the theoretical force fields to obtain the corresponding scaled force constants. The spectrum of the still unknown VOI3 was predicted using the experimental and calculated wavenumbers for the lighter molecules. The observed trends in geometrical and vibrational parameters for this series of molecules are discussed.
Fil: Socolsky, Cecilia. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina
Fil: Brandán, S. A.. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina
Fil: Ben Altabef, Aida. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Varetti, Eduardo Lelio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas; Argentina
description A structural and vibrational theoretical study of the vanadium oxotrihalides VOX3 (X ¼ F, Cl, Br, I) was performed employing ab initio (RHF) and Density Functional Theory methods. The existing vibrational data for the first three molecules were used together with the theoretical force fields to obtain the corresponding scaled force constants. The spectrum of the still unknown VOI3 was predicted using the experimental and calculated wavenumbers for the lighter molecules. The observed trends in geometrical and vibrational parameters for this series of molecules are discussed.
publishDate 2004
dc.date.none.fl_str_mv 2004-03
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
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://hdl.handle.net/11336/103269
Socolsky, Cecilia; Brandán, S. A.; Ben Altabef, Aida; Varetti, Eduardo Lelio; Structural and vibrational theoretical analysis of the vanadium oxotrihalides, VOX3 (X=F, Cl, Br, I); Elsevier Science; Journal of Molecular Structure Theochem; 672; 1-3; 3-2004; 45-50
0166-1280
CONICET Digital
CONICET
url http://hdl.handle.net/11336/103269
identifier_str_mv Socolsky, Cecilia; Brandán, S. A.; Ben Altabef, Aida; Varetti, Eduardo Lelio; Structural and vibrational theoretical analysis of the vanadium oxotrihalides, VOX3 (X=F, Cl, Br, I); Elsevier Science; Journal of Molecular Structure Theochem; 672; 1-3; 3-2004; 45-50
0166-1280
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.theochem.2003.11.006
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.070432

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