AB initio study of the rotational-torsional spectrum of methyl formate

The molecular structure of methyl formate is determined from ab initio calculations. The molecule presents two conformers (cis and trans) with a 5.3 kcal mol-1 difference in energy. In the most stable cis conformer, the carbonyl group eclipses the methyl group. The internal rotation barriers are V3(...

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Autores: Senent, María Luisa, Villa, M., Meléndez, F. J., Domínguez-Gómez, R.
Tipo de recurso: artículo
Fecha de publicación:2005
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/72968
Acceso en línea:http://hdl.handle.net/10261/72968
Access Level:acceso abierto
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spelling AB initio study of the rotational-torsional spectrum of methyl formateSenent, María LuisaVilla, M.Meléndez, F. J.Domínguez-Gómez, R.The molecular structure of methyl formate is determined from ab initio calculations. The molecule presents two conformers (cis and trans) with a 5.3 kcal mol-1 difference in energy. In the most stable cis conformer, the carbonyl group eclipses the methyl group. The internal rotation barriers are V3(cis) = 368 cm-1 and V3(trans) = 26 cm -1 for the methyl group and VCO = 4826 cm-1 for the CO group. The dependence of the spectroscopic parameters on the torsional motions is detailed. The rotational-torsional energy levels have been calculated variationally up to J = 6 using a flexible model depending on the two torsional modes. Far-infrared frequencies and intensities are determined at room temperature. The rotational parameters have been computed to be A = 20,040.473 MHz, B = 6974.140 MHz, C = 5350.705 MHz, DJ = -0.510 kHz, D JK = 1.566 kHz, and DK = -0.619 kHz; and A = 20,040.492 MHz, B = 6974.399 MHz, C = 5350.851 MHz, DJ = 2.070 kHz, D JK = 14.712 kHz, and DK = 5.898 kHz at the symmetric and E components of the cis ground state, respectively. The corresponding values for trans-methyl formate are A = 47,380.066 MHz, B = 4738.781 MHz, and C = 4430.339 MHz; and A = 47,389.697 MHz, B = 4737.751 MHz, and C = 4429.607 MHz. © 2005. The American Astronomical Society. All rights reserved.This work has been also supported by the Ministerio de Ciencia y Tecnología of Spain, grant AYA2002-02117, and the Consejo Nacional de Ciencia y Tecnología de México, grant n1 37075-E.Peer ReviewedAmerican Astronomical Society2013201320052013info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501http://hdl.handle.net/10261/72968reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglésinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/729682026-05-22T06:33:51Z
dc.title.none.fl_str_mv AB initio study of the rotational-torsional spectrum of methyl formate
title AB initio study of the rotational-torsional spectrum of methyl formate
spellingShingle AB initio study of the rotational-torsional spectrum of methyl formate
Senent, María Luisa
title_short AB initio study of the rotational-torsional spectrum of methyl formate
title_full AB initio study of the rotational-torsional spectrum of methyl formate
title_fullStr AB initio study of the rotational-torsional spectrum of methyl formate
title_full_unstemmed AB initio study of the rotational-torsional spectrum of methyl formate
title_sort AB initio study of the rotational-torsional spectrum of methyl formate
dc.creator.none.fl_str_mv Senent, María Luisa
Villa, M.
Meléndez, F. J.
Domínguez-Gómez, R.
author Senent, María Luisa
author_facet Senent, María Luisa
Villa, M.
Meléndez, F. J.
Domínguez-Gómez, R.
author_role author
author2 Villa, M.
Meléndez, F. J.
Domínguez-Gómez, R.
author2_role author
author
author
description The molecular structure of methyl formate is determined from ab initio calculations. The molecule presents two conformers (cis and trans) with a 5.3 kcal mol-1 difference in energy. In the most stable cis conformer, the carbonyl group eclipses the methyl group. The internal rotation barriers are V3(cis) = 368 cm-1 and V3(trans) = 26 cm -1 for the methyl group and VCO = 4826 cm-1 for the CO group. The dependence of the spectroscopic parameters on the torsional motions is detailed. The rotational-torsional energy levels have been calculated variationally up to J = 6 using a flexible model depending on the two torsional modes. Far-infrared frequencies and intensities are determined at room temperature. The rotational parameters have been computed to be A = 20,040.473 MHz, B = 6974.140 MHz, C = 5350.705 MHz, DJ = -0.510 kHz, D JK = 1.566 kHz, and DK = -0.619 kHz; and A = 20,040.492 MHz, B = 6974.399 MHz, C = 5350.851 MHz, DJ = 2.070 kHz, D JK = 14.712 kHz, and DK = 5.898 kHz at the symmetric and E components of the cis ground state, respectively. The corresponding values for trans-methyl formate are A = 47,380.066 MHz, B = 4738.781 MHz, and C = 4430.339 MHz; and A = 47,389.697 MHz, B = 4737.751 MHz, and C = 4429.607 MHz. © 2005. The American Astronomical Society. All rights reserved.
publishDate 2005
dc.date.none.fl_str_mv 2005
2013
2013
2013
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
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dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/72968
url http://hdl.handle.net/10261/72968
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv American Astronomical Society
publisher.none.fl_str_mv American Astronomical Society
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
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