Experimental study of the vibrational spectra of (CH3) 3GeBr supported by DFT calculations

Autores
Roldan, Maria Lorena; Brandan, Silvia Antonia; Ben Altabef, Aída
Año de publicación
2009
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The infrared and Raman spectra of bromotrimethylgermane (BTMG) were recorded afresh to complete the assignment of its vibrational spectra. The vibrational spectrum of BTMG has been predicted from hybrid density functional theory calculations (B3LYP) with several basis sets. The resulting harmonic wavenumbers were scaled by Pulay's scaled quantum mechanical (SQM) and the wavenumber-Iinear scaling (WLS) methods to obtain accurate force fields which could aid in the wibrational assignment. Low-temperature infrared techniques together with Fourier self-deconvolution (FSD) on the Raman spectrum were used to improve the resolution of the spectra for the modes that could not be observed before. An SQM analysis was carried out to obtain the valence force constants and a set of scale factors that best reproduced the experimental data.
Fil: Roldan, Maria Lorena. 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. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina
Fil: Brandan, Silvia Antonia. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina
Fil: Ben Altabef, Aída. 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. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina
Materia
Bromotrimethylgermane
Force Field
Fourier-Self Deconvolution
Vibrational Spectra
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:11336/69121
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Experimental study of the vibrational spectra of (CH3) 3GeBr supported by DFT calculationsRoldan, Maria LorenaBrandan, Silvia AntoniaBen Altabef, AídaBromotrimethylgermaneForce FieldFourier-Self DeconvolutionVibrational Spectrahttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The infrared and Raman spectra of bromotrimethylgermane (BTMG) were recorded afresh to complete the assignment of its vibrational spectra. The vibrational spectrum of BTMG has been predicted from hybrid density functional theory calculations (B3LYP) with several basis sets. The resulting harmonic wavenumbers were scaled by Pulay's scaled quantum mechanical (SQM) and the wavenumber-Iinear scaling (WLS) methods to obtain accurate force fields which could aid in the wibrational assignment. Low-temperature infrared techniques together with Fourier self-deconvolution (FSD) on the Raman spectrum were used to improve the resolution of the spectra for the modes that could not be observed before. An SQM analysis was carried out to obtain the valence force constants and a set of scale factors that best reproduced the experimental data.Fil: Roldan, Maria Lorena. 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. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; ArgentinaFil: Brandan, Silvia Antonia. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; ArgentinaFil: Ben Altabef, Aída. 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. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; ArgentinaJohn Wiley & Sons Ltd2009-03info: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/11336/69121Roldan, Maria Lorena; Brandan, Silvia Antonia; Ben Altabef, Aída; Experimental study of the vibrational spectra of (CH3) 3GeBr supported by DFT calculations; John Wiley & Sons Ltd; Journal Of Raman Spectroscopy; 40; 3; 3-2009; 289-2960377-0486CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1002/jrs.2124info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/pdf/10.1002/jrs.2124info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-29T12:24:04Zoai:ri.conicet.gov.ar:11336/69121instacron: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:34982025-10-29 12:24:04.678CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Experimental study of the vibrational spectra of (CH3) 3GeBr supported by DFT calculations
title Experimental study of the vibrational spectra of (CH3) 3GeBr supported by DFT calculations
spellingShingle Experimental study of the vibrational spectra of (CH3) 3GeBr supported by DFT calculations
Roldan, Maria Lorena
Bromotrimethylgermane
Force Field
Fourier-Self Deconvolution
Vibrational Spectra
title_short Experimental study of the vibrational spectra of (CH3) 3GeBr supported by DFT calculations
title_full Experimental study of the vibrational spectra of (CH3) 3GeBr supported by DFT calculations
title_fullStr Experimental study of the vibrational spectra of (CH3) 3GeBr supported by DFT calculations
title_full_unstemmed Experimental study of the vibrational spectra of (CH3) 3GeBr supported by DFT calculations
title_sort Experimental study of the vibrational spectra of (CH3) 3GeBr supported by DFT calculations
dc.creator.none.fl_str_mv Roldan, Maria Lorena
Brandan, Silvia Antonia
Ben Altabef, Aída
author Roldan, Maria Lorena
author_facet Roldan, Maria Lorena
Brandan, Silvia Antonia
Ben Altabef, Aída
author_role author
author2 Brandan, Silvia Antonia
Ben Altabef, Aída
author2_role author
author
dc.subject.none.fl_str_mv Bromotrimethylgermane
Force Field
Fourier-Self Deconvolution
Vibrational Spectra
topic Bromotrimethylgermane
Force Field
Fourier-Self Deconvolution
Vibrational Spectra
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The infrared and Raman spectra of bromotrimethylgermane (BTMG) were recorded afresh to complete the assignment of its vibrational spectra. The vibrational spectrum of BTMG has been predicted from hybrid density functional theory calculations (B3LYP) with several basis sets. The resulting harmonic wavenumbers were scaled by Pulay's scaled quantum mechanical (SQM) and the wavenumber-Iinear scaling (WLS) methods to obtain accurate force fields which could aid in the wibrational assignment. Low-temperature infrared techniques together with Fourier self-deconvolution (FSD) on the Raman spectrum were used to improve the resolution of the spectra for the modes that could not be observed before. An SQM analysis was carried out to obtain the valence force constants and a set of scale factors that best reproduced the experimental data.
Fil: Roldan, Maria Lorena. 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. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina
Fil: Brandan, Silvia Antonia. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina
Fil: Ben Altabef, Aída. 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. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina
description The infrared and Raman spectra of bromotrimethylgermane (BTMG) were recorded afresh to complete the assignment of its vibrational spectra. The vibrational spectrum of BTMG has been predicted from hybrid density functional theory calculations (B3LYP) with several basis sets. The resulting harmonic wavenumbers were scaled by Pulay's scaled quantum mechanical (SQM) and the wavenumber-Iinear scaling (WLS) methods to obtain accurate force fields which could aid in the wibrational assignment. Low-temperature infrared techniques together with Fourier self-deconvolution (FSD) on the Raman spectrum were used to improve the resolution of the spectra for the modes that could not be observed before. An SQM analysis was carried out to obtain the valence force constants and a set of scale factors that best reproduced the experimental data.
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/11336/69121
Roldan, Maria Lorena; Brandan, Silvia Antonia; Ben Altabef, Aída; Experimental study of the vibrational spectra of (CH3) 3GeBr supported by DFT calculations; John Wiley & Sons Ltd; Journal Of Raman Spectroscopy; 40; 3; 3-2009; 289-296
0377-0486
CONICET Digital
CONICET
url http://hdl.handle.net/11336/69121
identifier_str_mv Roldan, Maria Lorena; Brandan, Silvia Antonia; Ben Altabef, Aída; Experimental study of the vibrational spectra of (CH3) 3GeBr supported by DFT calculations; John Wiley & Sons Ltd; Journal Of Raman Spectroscopy; 40; 3; 3-2009; 289-296
0377-0486
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/jrs.2124
info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/pdf/10.1002/jrs.2124
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 John Wiley & Sons Ltd
publisher.none.fl_str_mv John Wiley & Sons Ltd
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 12.589754

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