Trimethylsilyl trichloroacetate vibrational, structural and electronic properties and their comparison with related acetates

Autores
Defonsi Lestard, Maria Eliana; Cobos Picot, Rafael Alejandro; Tuttolomondo, María Victoria; Ben Altabef, Aida
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The molecular structure of trimethylsilyl trichloroacetate, CCl3 C(O)OSi(CH3 )3 , was determined by ab initio (MP2) and DFT calculations using 6-31G(d), 6-311G(d,p), 6-311++G(d,p) and 6-311++G(3df,3pd) basis sets. The infrared and Raman spectra for the liquid phase were also recorded and the bands observed assigned to the vibrational normal modes. The study was completed using natural bond orbital (NBO) analysis and atoms in molecules (AIM) calculations. The comparison between the calculated molecular geometrical parameters, conformation and vibrational properties and those measured for CX3C(O)OR [X = F, Cl and R = CH3 , Si(CH3 )3 ] was of particular interest in order to check the behavior of the C   O and C  O with respect to the different substitutions. The experimental vibrational data, along with calculated theoretical force constants, were used to define a scaled quantum mechanical force field for the target system that enabled us to estimate the measured wavenumbers with a final root-mean-square deviation of 8.92 cm−1 .
Fil: Defonsi Lestard, Maria Eliana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; Argentina
Fil: Cobos Picot, Rafael Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; Argentina
Fil: Tuttolomondo, María Victoria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; Argentina
Fil: Ben Altabef, Aida. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; Argentina
Materia
Raman
Infrarrojo
Estructura
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/6887
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/6887
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Trimethylsilyl trichloroacetate vibrational, structural and electronic properties and their comparison with related acetatesDefonsi Lestard, Maria ElianaCobos Picot, Rafael AlejandroTuttolomondo, María VictoriaBen Altabef, AidaRamanInfrarrojoEstructurahttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The molecular structure of trimethylsilyl trichloroacetate, CCl3 C(O)OSi(CH3 )3 , was determined by ab initio (MP2) and DFT calculations using 6-31G(d), 6-311G(d,p), 6-311++G(d,p) and 6-311++G(3df,3pd) basis sets. The infrared and Raman spectra for the liquid phase were also recorded and the bands observed assigned to the vibrational normal modes. The study was completed using natural bond orbital (NBO) analysis and atoms in molecules (AIM) calculations. The comparison between the calculated molecular geometrical parameters, conformation and vibrational properties and those measured for CX3C(O)OR [X = F, Cl and R = CH3 , Si(CH3 )3 ] was of particular interest in order to check the behavior of the C   O and C  O with respect to the different substitutions. The experimental vibrational data, along with calculated theoretical force constants, were used to define a scaled quantum mechanical force field for the target system that enabled us to estimate the measured wavenumbers with a final root-mean-square deviation of 8.92 cm−1 .Fil: Defonsi Lestard, Maria Eliana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; ArgentinaFil: Cobos Picot, Rafael Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; ArgentinaFil: Tuttolomondo, María Victoria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; ArgentinaFil: Ben Altabef, Aida. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; ArgentinaElsevier2012-12-22info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/6887Defonsi Lestard, Maria Eliana; Cobos Picot, Rafael Alejandro; Tuttolomondo, María Victoria; Ben Altabef, Aida; Trimethylsilyl trichloroacetate vibrational, structural and electronic properties and their comparison with related acetates; Elsevier; Vibrational Spectroscopy; 65; 22-12-2012; 124-1310924-2031enginfo:eu-repo/semantics/altIdentifier/doi/info:eu-repo/semantics/altIdentifier/doi/10.1016/j.vibspec.2012.11.014info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0924203112002275info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:18:51Zoai:ri.conicet.gov.ar:11336/6887instacron: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 10:18:51.548CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Trimethylsilyl trichloroacetate vibrational, structural and electronic properties and their comparison with related acetates
title Trimethylsilyl trichloroacetate vibrational, structural and electronic properties and their comparison with related acetates
spellingShingle Trimethylsilyl trichloroacetate vibrational, structural and electronic properties and their comparison with related acetates
Defonsi Lestard, Maria Eliana
Raman
Infrarrojo
Estructura
title_short Trimethylsilyl trichloroacetate vibrational, structural and electronic properties and their comparison with related acetates
title_full Trimethylsilyl trichloroacetate vibrational, structural and electronic properties and their comparison with related acetates
title_fullStr Trimethylsilyl trichloroacetate vibrational, structural and electronic properties and their comparison with related acetates
title_full_unstemmed Trimethylsilyl trichloroacetate vibrational, structural and electronic properties and their comparison with related acetates
title_sort Trimethylsilyl trichloroacetate vibrational, structural and electronic properties and their comparison with related acetates
dc.creator.none.fl_str_mv Defonsi Lestard, Maria Eliana
Cobos Picot, Rafael Alejandro
Tuttolomondo, María Victoria
Ben Altabef, Aida
author Defonsi Lestard, Maria Eliana
author_facet Defonsi Lestard, Maria Eliana
Cobos Picot, Rafael Alejandro
Tuttolomondo, María Victoria
Ben Altabef, Aida
author_role author
author2 Cobos Picot, Rafael Alejandro
Tuttolomondo, María Victoria
Ben Altabef, Aida
author2_role author
author
author
dc.subject.none.fl_str_mv Raman
Infrarrojo
Estructura
topic Raman
Infrarrojo
Estructura
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 molecular structure of trimethylsilyl trichloroacetate, CCl3 C(O)OSi(CH3 )3 , was determined by ab initio (MP2) and DFT calculations using 6-31G(d), 6-311G(d,p), 6-311++G(d,p) and 6-311++G(3df,3pd) basis sets. The infrared and Raman spectra for the liquid phase were also recorded and the bands observed assigned to the vibrational normal modes. The study was completed using natural bond orbital (NBO) analysis and atoms in molecules (AIM) calculations. The comparison between the calculated molecular geometrical parameters, conformation and vibrational properties and those measured for CX3C(O)OR [X = F, Cl and R = CH3 , Si(CH3 )3 ] was of particular interest in order to check the behavior of the C   O and C  O with respect to the different substitutions. The experimental vibrational data, along with calculated theoretical force constants, were used to define a scaled quantum mechanical force field for the target system that enabled us to estimate the measured wavenumbers with a final root-mean-square deviation of 8.92 cm−1 .
Fil: Defonsi Lestard, Maria Eliana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; Argentina
Fil: Cobos Picot, Rafael Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; Argentina
Fil: Tuttolomondo, María Victoria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; Argentina
Fil: Ben Altabef, Aida. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; Argentina
description The molecular structure of trimethylsilyl trichloroacetate, CCl3 C(O)OSi(CH3 )3 , was determined by ab initio (MP2) and DFT calculations using 6-31G(d), 6-311G(d,p), 6-311++G(d,p) and 6-311++G(3df,3pd) basis sets. The infrared and Raman spectra for the liquid phase were also recorded and the bands observed assigned to the vibrational normal modes. The study was completed using natural bond orbital (NBO) analysis and atoms in molecules (AIM) calculations. The comparison between the calculated molecular geometrical parameters, conformation and vibrational properties and those measured for CX3C(O)OR [X = F, Cl and R = CH3 , Si(CH3 )3 ] was of particular interest in order to check the behavior of the C   O and C  O with respect to the different substitutions. The experimental vibrational data, along with calculated theoretical force constants, were used to define a scaled quantum mechanical force field for the target system that enabled us to estimate the measured wavenumbers with a final root-mean-square deviation of 8.92 cm−1 .
publishDate 2012
dc.date.none.fl_str_mv 2012-12-22
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/11336/6887
Defonsi Lestard, Maria Eliana; Cobos Picot, Rafael Alejandro; Tuttolomondo, María Victoria; Ben Altabef, Aida; Trimethylsilyl trichloroacetate vibrational, structural and electronic properties and their comparison with related acetates; Elsevier; Vibrational Spectroscopy; 65; 22-12-2012; 124-131
0924-2031
url http://hdl.handle.net/11336/6887
identifier_str_mv Defonsi Lestard, Maria Eliana; Cobos Picot, Rafael Alejandro; Tuttolomondo, María Victoria; Ben Altabef, Aida; Trimethylsilyl trichloroacetate vibrational, structural and electronic properties and their comparison with related acetates; Elsevier; Vibrational Spectroscopy; 65; 22-12-2012; 124-131
0924-2031
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.vibspec.2012.11.014
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0924203112002275
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
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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