DFT calculations of structure and vibrational properties of 2,2,2-trichloroethylacetate, CH3CO2CH2CCl3

The molecular structure and conformational properties of 2,2,2-trichloroethylacetate, CH3CO2CH2CCl3, were determined by ab initio (MP2) and DFT quantum chemical calculations at different levels of theory. The theoretical study was complemented with experimental measurements such as IR and Raman spec...

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Detalles Bibliográficos
Autores: Gil, Diego Mauricio, Tuttolomondo, María Eugenia, Ben Altabef, Aída
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2013
País:Argentina
Institución:Consejo Nacional de Investigaciones Científicas y Técnicas
Repositorio:CONICET Digital (CONICET)
Idioma:inglés
OAI Identifier:oai:ri.conicet.gov.ar:11336/30317
Acceso en línea:http://hdl.handle.net/11336/30317
Access Level:acceso abierto
Palabra clave:Structure
Vibrational Properties
Dft Calculations
2,2,2- Trichloroethylacetate
https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
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spelling DFT calculations of structure and vibrational properties of 2,2,2-trichloroethylacetate, CH3CO2CH2CCl3Gil, Diego MauricioTuttolomondo, María EugeniaBen Altabef, AídaStructureVibrational PropertiesDft Calculations2,2,2- Trichloroethylacetatehttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The molecular structure and conformational properties of 2,2,2-trichloroethylacetate, CH3CO2CH2CCl3, were determined by ab initio (MP2) and DFT quantum chemical calculations at different levels of theory. The theoretical study was complemented with experimental measurements such as IR and Raman spectroscopy. The experimental and calculations confirm the presence of two conformers, one with anti, gauche conformation (C1 symmetry) and another with anti, anti form (Cs symmetry). The conformational preference was studied using the total energy scheme, NBO and AIM analysis. The infrared spectra of CH3CO2CH2CCl3 are reported in the liquid and solid phases and the Raman spectrum in liquid phase. Using calculated frequencies as a guide, evidence for both C1 and Cs conformers is obtained in the IR and Raman spectra.Fil: Gil, Diego Mauricio. 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: Tuttolomondo, María Eugenia. 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 - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; ArgentinaElsevier2013-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/30317Gil, Diego Mauricio; Tuttolomondo, María Eugenia; Ben Altabef, Aída; DFT calculations of structure and vibrational properties of 2,2,2-trichloroethylacetate, CH3CO2CH2CCl3; Elsevier; Spectrochimica Acta A: Molecular and Biomolecular Spectroscopy; 123; 12-2013; 290-2970584-8539CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.saa.2013.12.042info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S138614251301473Xinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2024-05-08T13:36:07Zoai:ri.conicet.gov.ar:11336/30317instacron: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:34982024-05-08 13:36:08.195CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv DFT calculations of structure and vibrational properties of 2,2,2-trichloroethylacetate, CH3CO2CH2CCl3
title DFT calculations of structure and vibrational properties of 2,2,2-trichloroethylacetate, CH3CO2CH2CCl3
spellingShingle DFT calculations of structure and vibrational properties of 2,2,2-trichloroethylacetate, CH3CO2CH2CCl3
Gil, Diego Mauricio
Structure
Vibrational Properties
Dft Calculations
2,2,2- Trichloroethylacetate
https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
title_short DFT calculations of structure and vibrational properties of 2,2,2-trichloroethylacetate, CH3CO2CH2CCl3
title_full DFT calculations of structure and vibrational properties of 2,2,2-trichloroethylacetate, CH3CO2CH2CCl3
title_fullStr DFT calculations of structure and vibrational properties of 2,2,2-trichloroethylacetate, CH3CO2CH2CCl3
title_full_unstemmed DFT calculations of structure and vibrational properties of 2,2,2-trichloroethylacetate, CH3CO2CH2CCl3
title_sort DFT calculations of structure and vibrational properties of 2,2,2-trichloroethylacetate, CH3CO2CH2CCl3
dc.creator.none.fl_str_mv Gil, Diego Mauricio
Tuttolomondo, María Eugenia
Ben Altabef, Aída
author Gil, Diego Mauricio
author_facet Gil, Diego Mauricio
Tuttolomondo, María Eugenia
Ben Altabef, Aída
author_role author
author2 Tuttolomondo, María Eugenia
Ben Altabef, Aída
author2_role author
author
dc.subject.none.fl_str_mv Structure
Vibrational Properties
Dft Calculations
2,2,2- Trichloroethylacetate
https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
topic Structure
Vibrational Properties
Dft Calculations
2,2,2- Trichloroethylacetate
https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
description The molecular structure and conformational properties of 2,2,2-trichloroethylacetate, CH3CO2CH2CCl3, were determined by ab initio (MP2) and DFT quantum chemical calculations at different levels of theory. The theoretical study was complemented with experimental measurements such as IR and Raman spectroscopy. The experimental and calculations confirm the presence of two conformers, one with anti, gauche conformation (C1 symmetry) and another with anti, anti form (Cs symmetry). The conformational preference was studied using the total energy scheme, NBO and AIM analysis. The infrared spectra of CH3CO2CH2CCl3 are reported in the liquid and solid phases and the Raman spectrum in liquid phase. Using calculated frequencies as a guide, evidence for both C1 and Cs conformers is obtained in the IR and Raman spectra.
publishDate 2013
dc.date.none.fl_str_mv 2013-12
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/11336/30317
Gil, Diego Mauricio; Tuttolomondo, María Eugenia; Ben Altabef, Aída; DFT calculations of structure and vibrational properties of 2,2,2-trichloroethylacetate, CH3CO2CH2CCl3; Elsevier; Spectrochimica Acta A: Molecular and Biomolecular Spectroscopy; 123; 12-2013; 290-297
0584-8539
CONICET Digital
CONICET
url http://hdl.handle.net/11336/30317
identifier_str_mv Gil, Diego Mauricio; Tuttolomondo, María Eugenia; Ben Altabef, Aída; DFT calculations of structure and vibrational properties of 2,2,2-trichloroethylacetate, CH3CO2CH2CCl3; Elsevier; Spectrochimica Acta A: Molecular and Biomolecular Spectroscopy; 123; 12-2013; 290-297
0584-8539
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.saa.2013.12.042
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S138614251301473X
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
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
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
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 15,811543

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