Conformers, Vibrational Spectra and Laser-induced Rotamerization

Detalhes bibliográficos
Autor(a) principal: Fausto, Rui
Data de Publicação: 1993
Outros Autores: Teixeira-Dias, José J. C., Gil, Francisco P. S. C.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10316/18089
Resumo: A6 initio molecular orbital (MO) calculations with a 6-31G* basis set have been carried out for CH,CICOOH. Structures and energies of relevant conformations have been determined by gradient geometry refinement and some conformationally dependent geometry trends discussed. The results agree with reported experimental data and provide a good insight for the intramolecular interactions which determine the relative stability of the various conformers. The normal mode analysis based on the 6-31G* harmonic force field is used to review previous assignments of the vibrational spectra of the various conformers and to interpret previous experimental findings (A. Kulbida and A. Nosov, J. Mol. Struct., 1992, 265, 17) on the laser-induced rotamerization of the chloroacetic acid monomer trapped in an argon matrix
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spelling Conformers, Vibrational Spectra and Laser-induced RotamerizationA6 initio molecular orbital (MO) calculations with a 6-31G* basis set have been carried out for CH,CICOOH. Structures and energies of relevant conformations have been determined by gradient geometry refinement and some conformationally dependent geometry trends discussed. The results agree with reported experimental data and provide a good insight for the intramolecular interactions which determine the relative stability of the various conformers. The normal mode analysis based on the 6-31G* harmonic force field is used to review previous assignments of the vibrational spectra of the various conformers and to interpret previous experimental findings (A. Kulbida and A. Nosov, J. Mol. Struct., 1992, 265, 17) on the laser-induced rotamerization of the chloroacetic acid monomer trapped in an argon matrixRoyal Society of Chemistry1993info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10316/18089http://hdl.handle.net/10316/18089engFausto, RuiTeixeira-Dias, José J. C.Gil, Francisco P. S. C.info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2021-11-03T12:30:13Zoai:estudogeral.uc.pt:10316/18089Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:47.511552Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv Conformers, Vibrational Spectra and Laser-induced Rotamerization
title Conformers, Vibrational Spectra and Laser-induced Rotamerization
spellingShingle Conformers, Vibrational Spectra and Laser-induced Rotamerization
Fausto, Rui
title_short Conformers, Vibrational Spectra and Laser-induced Rotamerization
title_full Conformers, Vibrational Spectra and Laser-induced Rotamerization
title_fullStr Conformers, Vibrational Spectra and Laser-induced Rotamerization
title_full_unstemmed Conformers, Vibrational Spectra and Laser-induced Rotamerization
title_sort Conformers, Vibrational Spectra and Laser-induced Rotamerization
author Fausto, Rui
author_facet Fausto, Rui
Teixeira-Dias, José J. C.
Gil, Francisco P. S. C.
author_role author
author2 Teixeira-Dias, José J. C.
Gil, Francisco P. S. C.
author2_role author
author
dc.contributor.author.fl_str_mv Fausto, Rui
Teixeira-Dias, José J. C.
Gil, Francisco P. S. C.
description A6 initio molecular orbital (MO) calculations with a 6-31G* basis set have been carried out for CH,CICOOH. Structures and energies of relevant conformations have been determined by gradient geometry refinement and some conformationally dependent geometry trends discussed. The results agree with reported experimental data and provide a good insight for the intramolecular interactions which determine the relative stability of the various conformers. The normal mode analysis based on the 6-31G* harmonic force field is used to review previous assignments of the vibrational spectra of the various conformers and to interpret previous experimental findings (A. Kulbida and A. Nosov, J. Mol. Struct., 1992, 265, 17) on the laser-induced rotamerization of the chloroacetic acid monomer trapped in an argon matrix
publishDate 1993
dc.date.none.fl_str_mv 1993
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dc.type.driver.fl_str_mv info:eu-repo/semantics/article
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status_str publishedVersion
dc.identifier.uri.fl_str_mv http://hdl.handle.net/10316/18089
http://hdl.handle.net/10316/18089
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dc.language.iso.fl_str_mv eng
language eng
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Royal Society of Chemistry
publisher.none.fl_str_mv Royal Society of Chemistry
dc.source.none.fl_str_mv reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
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collection Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository.name.fl_str_mv Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
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