A concerted SCF-MO ab initio and vibrational spectroscopic study of the conformational isomerism in 2-aminoethanol
Autor(a) principal: | |
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Data de Publicação: | 1999 |
Outros Autores: | , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
Texto Completo: | http://hdl.handle.net/10316/5264 https://doi.org/10.1016/S0022-2860(98)00794-7 |
Resumo: | Conformational isomerism in isolated and liquid 2-aminoethanol was investigated by a concerted molecular orbital and vibrational spectroscopic approach. The molecular structures, relative energies, dipole moments and vibrational spectra (both infrared and Raman) of the various possible conformers of the studied compound were calculated, using the extended 6-31G* basis set at the HF-SCF ab initio level of theory. The theoretical results were then used to interpret infrared and Raman data obtained under different experimental conditions. It was found that none of the most populated conformational states existing in the pure liquid (where intermolecular H-bonding occurs extensively)-the gGt and tTt conformers - , correspond to the conformational ground state for the isolated 2-aminoethanol molecule - the intramolecularly H-bonded g'Gg' conformer. |
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A concerted SCF-MO ab initio and vibrational spectroscopic study of the conformational isomerism in 2-aminoethanol2-AminoethanolConformational isomerismInfrared spectra6-31G* ab initio calculationsIntra and intermolecular hydrogen bondingConformational isomerism in isolated and liquid 2-aminoethanol was investigated by a concerted molecular orbital and vibrational spectroscopic approach. The molecular structures, relative energies, dipole moments and vibrational spectra (both infrared and Raman) of the various possible conformers of the studied compound were calculated, using the extended 6-31G* basis set at the HF-SCF ab initio level of theory. The theoretical results were then used to interpret infrared and Raman data obtained under different experimental conditions. It was found that none of the most populated conformational states existing in the pure liquid (where intermolecular H-bonding occurs extensively)-the gGt and tTt conformers - , correspond to the conformational ground state for the isolated 2-aminoethanol molecule - the intramolecularly H-bonded g'Gg' conformer.http://www.sciencedirect.com/science/article/B6TGS-40D60M5-3T/1/fb782f2e3c62f7deac60dcc181407c9b1999info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleaplication/PDFhttp://hdl.handle.net/10316/5264http://hdl.handle.net/10316/5264https://doi.org/10.1016/S0022-2860(98)00794-7engJournal of Molecular Structure. 482-483:(1999) 591-599Silva, Constança F. P.Duarte, Maria Leonor T. S.Fausto, Ruiinfo: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:RCAAP2020-11-06T16:59:32Zoai:estudogeral.uc.pt:10316/5264Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:23.555954Repositório 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 |
A concerted SCF-MO ab initio and vibrational spectroscopic study of the conformational isomerism in 2-aminoethanol |
title |
A concerted SCF-MO ab initio and vibrational spectroscopic study of the conformational isomerism in 2-aminoethanol |
spellingShingle |
A concerted SCF-MO ab initio and vibrational spectroscopic study of the conformational isomerism in 2-aminoethanol Silva, Constança F. P. 2-Aminoethanol Conformational isomerism Infrared spectra 6-31G* ab initio calculations Intra and intermolecular hydrogen bonding |
title_short |
A concerted SCF-MO ab initio and vibrational spectroscopic study of the conformational isomerism in 2-aminoethanol |
title_full |
A concerted SCF-MO ab initio and vibrational spectroscopic study of the conformational isomerism in 2-aminoethanol |
title_fullStr |
A concerted SCF-MO ab initio and vibrational spectroscopic study of the conformational isomerism in 2-aminoethanol |
title_full_unstemmed |
A concerted SCF-MO ab initio and vibrational spectroscopic study of the conformational isomerism in 2-aminoethanol |
title_sort |
A concerted SCF-MO ab initio and vibrational spectroscopic study of the conformational isomerism in 2-aminoethanol |
author |
Silva, Constança F. P. |
author_facet |
Silva, Constança F. P. Duarte, Maria Leonor T. S. Fausto, Rui |
author_role |
author |
author2 |
Duarte, Maria Leonor T. S. Fausto, Rui |
author2_role |
author author |
dc.contributor.author.fl_str_mv |
Silva, Constança F. P. Duarte, Maria Leonor T. S. Fausto, Rui |
dc.subject.por.fl_str_mv |
2-Aminoethanol Conformational isomerism Infrared spectra 6-31G* ab initio calculations Intra and intermolecular hydrogen bonding |
topic |
2-Aminoethanol Conformational isomerism Infrared spectra 6-31G* ab initio calculations Intra and intermolecular hydrogen bonding |
description |
Conformational isomerism in isolated and liquid 2-aminoethanol was investigated by a concerted molecular orbital and vibrational spectroscopic approach. The molecular structures, relative energies, dipole moments and vibrational spectra (both infrared and Raman) of the various possible conformers of the studied compound were calculated, using the extended 6-31G* basis set at the HF-SCF ab initio level of theory. The theoretical results were then used to interpret infrared and Raman data obtained under different experimental conditions. It was found that none of the most populated conformational states existing in the pure liquid (where intermolecular H-bonding occurs extensively)-the gGt and tTt conformers - , correspond to the conformational ground state for the isolated 2-aminoethanol molecule - the intramolecularly H-bonded g'Gg' conformer. |
publishDate |
1999 |
dc.date.none.fl_str_mv |
1999 |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://hdl.handle.net/10316/5264 http://hdl.handle.net/10316/5264 https://doi.org/10.1016/S0022-2860(98)00794-7 |
url |
http://hdl.handle.net/10316/5264 https://doi.org/10.1016/S0022-2860(98)00794-7 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Journal of Molecular Structure. 482-483:(1999) 591-599 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
aplication/PDF |
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 instacron:RCAAP |
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Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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RCAAP |
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RCAAP |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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