DFT Calculations of the Molecular Force Field of Vanadyl Nitrate, VO(NO3)3

Autores
Brandan, Silvia Antonia; Socolsky, Cecilia; Ben Altabef, Aída
Año de publicación
2009
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A structural and vibrational theoretical study for vanadyl nitrate was carried out. The Density Functional Theory (DFT) has been used to study vibrational properties. The structures were fully optimized at the B3LYP/6-31G *, B3LYP/6-311G *, and B3LYP/6-311 + G * levels of theory and the harmonic vibrational frequencies were evaluated at the same level. The calculated harmonic vibrational frequencies for vanadyl nitrate are consistent with their experimental IR and Raman spectra in gas and liquid phases. Through these calculations a precise knowledge of the normal modes of vibration was obtained, considering the coordination mode adopted by the nitrate group in the mirror plane as monodentate and bidentate. A total assignment of the observed bands in the vibrational spectra for vanadyl nitrate is proposed in this work. The nature of the V-O and V←O bonds in the compound was systematically and quantitatively investigated by means of the Natural Bond Order (NBO) analysis. The topological properties of the electronic charge density were analyzed employing Bader's Atoms in Molecules theory (AIM).
Fil: Brandan, Silvia Antonia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina
Fil: Socolsky, Cecilia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina
Fil: Ben Altabef, Aída. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Materia
Ab Initio Calculations
Coordination Modes
Density Functional Calculations
Vanadium
Vibrational Spectroscopy
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:11336/53374
Acceder
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network_name_str CONICET Digital (CONICET)
spelling DFT Calculations of the Molecular Force Field of Vanadyl Nitrate, VO(NO3)3Brandan, Silvia AntoniaSocolsky, CeciliaBen Altabef, AídaAb Initio CalculationsCoordination ModesDensity Functional CalculationsVanadiumVibrational Spectroscopyhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1A structural and vibrational theoretical study for vanadyl nitrate was carried out. The Density Functional Theory (DFT) has been used to study vibrational properties. The structures were fully optimized at the B3LYP/6-31G *, B3LYP/6-311G *, and B3LYP/6-311 + G * levels of theory and the harmonic vibrational frequencies were evaluated at the same level. The calculated harmonic vibrational frequencies for vanadyl nitrate are consistent with their experimental IR and Raman spectra in gas and liquid phases. Through these calculations a precise knowledge of the normal modes of vibration was obtained, considering the coordination mode adopted by the nitrate group in the mirror plane as monodentate and bidentate. A total assignment of the observed bands in the vibrational spectra for vanadyl nitrate is proposed in this work. The nature of the V-O and V←O bonds in the compound was systematically and quantitatively investigated by means of the Natural Bond Order (NBO) analysis. The topological properties of the electronic charge density were analyzed employing Bader's Atoms in Molecules theory (AIM).Fil: Brandan, Silvia Antonia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; ArgentinaFil: Socolsky, Cecilia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; ArgentinaFil: Ben Altabef, Aída. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; ArgentinaWiley VCH Verlag2009-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/53374Brandan, Silvia Antonia; Socolsky, Cecilia; Ben Altabef, Aída; DFT Calculations of the Molecular Force Field of Vanadyl Nitrate, VO(NO3)3; Wiley VCH Verlag; Zeitschrift Fur Anorganische Und Allgemeine Chemie; 635; 3; 3-2009; 582-5920044-2313CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1002/zaac.200801244info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/zaac.200801244info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:20:14Zoai:ri.conicet.gov.ar:11336/53374instacron: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:34982025-10-15 14:20:14.934CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv DFT Calculations of the Molecular Force Field of Vanadyl Nitrate, VO(NO3)3
title DFT Calculations of the Molecular Force Field of Vanadyl Nitrate, VO(NO3)3
spellingShingle DFT Calculations of the Molecular Force Field of Vanadyl Nitrate, VO(NO3)3
Brandan, Silvia Antonia
Ab Initio Calculations
Coordination Modes
Density Functional Calculations
Vanadium
Vibrational Spectroscopy
title_short DFT Calculations of the Molecular Force Field of Vanadyl Nitrate, VO(NO3)3
title_full DFT Calculations of the Molecular Force Field of Vanadyl Nitrate, VO(NO3)3
title_fullStr DFT Calculations of the Molecular Force Field of Vanadyl Nitrate, VO(NO3)3
title_full_unstemmed DFT Calculations of the Molecular Force Field of Vanadyl Nitrate, VO(NO3)3
title_sort DFT Calculations of the Molecular Force Field of Vanadyl Nitrate, VO(NO3)3
dc.creator.none.fl_str_mv Brandan, Silvia Antonia
Socolsky, Cecilia
Ben Altabef, Aída
author Brandan, Silvia Antonia
author_facet Brandan, Silvia Antonia
Socolsky, Cecilia
Ben Altabef, Aída
author_role author
author2 Socolsky, Cecilia
Ben Altabef, Aída
author2_role author
author
dc.subject.none.fl_str_mv Ab Initio Calculations
Coordination Modes
Density Functional Calculations
Vanadium
Vibrational Spectroscopy
topic Ab Initio Calculations
Coordination Modes
Density Functional Calculations
Vanadium
Vibrational Spectroscopy
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 for vanadyl nitrate was carried out. The Density Functional Theory (DFT) has been used to study vibrational properties. The structures were fully optimized at the B3LYP/6-31G *, B3LYP/6-311G *, and B3LYP/6-311 + G * levels of theory and the harmonic vibrational frequencies were evaluated at the same level. The calculated harmonic vibrational frequencies for vanadyl nitrate are consistent with their experimental IR and Raman spectra in gas and liquid phases. Through these calculations a precise knowledge of the normal modes of vibration was obtained, considering the coordination mode adopted by the nitrate group in the mirror plane as monodentate and bidentate. A total assignment of the observed bands in the vibrational spectra for vanadyl nitrate is proposed in this work. The nature of the V-O and V←O bonds in the compound was systematically and quantitatively investigated by means of the Natural Bond Order (NBO) analysis. The topological properties of the electronic charge density were analyzed employing Bader's Atoms in Molecules theory (AIM).
Fil: Brandan, Silvia Antonia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina
Fil: Socolsky, Cecilia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina
Fil: Ben Altabef, Aída. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
description A structural and vibrational theoretical study for vanadyl nitrate was carried out. The Density Functional Theory (DFT) has been used to study vibrational properties. The structures were fully optimized at the B3LYP/6-31G *, B3LYP/6-311G *, and B3LYP/6-311 + G * levels of theory and the harmonic vibrational frequencies were evaluated at the same level. The calculated harmonic vibrational frequencies for vanadyl nitrate are consistent with their experimental IR and Raman spectra in gas and liquid phases. Through these calculations a precise knowledge of the normal modes of vibration was obtained, considering the coordination mode adopted by the nitrate group in the mirror plane as monodentate and bidentate. A total assignment of the observed bands in the vibrational spectra for vanadyl nitrate is proposed in this work. The nature of the V-O and V←O bonds in the compound was systematically and quantitatively investigated by means of the Natural Bond Order (NBO) analysis. The topological properties of the electronic charge density were analyzed employing Bader's Atoms in Molecules theory (AIM).
publishDate 2009
dc.date.none.fl_str_mv 2009-03
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/11336/53374
Brandan, Silvia Antonia; Socolsky, Cecilia; Ben Altabef, Aída; DFT Calculations of the Molecular Force Field of Vanadyl Nitrate, VO(NO3)3; Wiley VCH Verlag; Zeitschrift Fur Anorganische Und Allgemeine Chemie; 635; 3; 3-2009; 582-592
0044-2313
CONICET Digital
CONICET
url http://hdl.handle.net/11336/53374
identifier_str_mv Brandan, Silvia Antonia; Socolsky, Cecilia; Ben Altabef, Aída; DFT Calculations of the Molecular Force Field of Vanadyl Nitrate, VO(NO3)3; Wiley VCH Verlag; Zeitschrift Fur Anorganische Und Allgemeine Chemie; 635; 3; 3-2009; 582-592
0044-2313
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1002/zaac.200801244
info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/zaac.200801244
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
dc.publisher.none.fl_str_mv Wiley VCH Verlag
publisher.none.fl_str_mv Wiley VCH Verlag
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
_version_ 1846082575335948288
score 13.22299

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