A combined matrix-isolation infrared spectroscopy and MO study of 1-amino-2-propanol

Detalhes bibliográficos
Autor(a) principal: Cacela, Constança
Data de Publicação: 2001
Outros Autores: Fausto, Rui, Duarte, Maria Leonor
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10316/5211
https://doi.org/10.1016/S0924-2031(01)00112-6
Resumo: Vibrational spectra of 1-amino-2-propanol (1AP) isolated in argon and krypton matrices at 14 K and of the pure liquid at room temperature were recorded and interpreted on the basis of ab initio MO calculations undertaken at the HF-SCF and MP2 levels of theory. For the first time, five different conformational states of monomeric 1AP could be experimentally observed and their vibrational signatures obtained. The observed conformers were found to correlate well with the most stable forms predicted by the MP2 calculations, the first and second lowest energy forms corresponding to conformers which exhibit a considerably strong intramolecular OH...N hydrogen bond (gG'g and g'Gg'), while the less abundant forms observed in the matrices (tG't, g'G't and tG'g') are characterized by having a relatively weak intramolecular NH...O bond. These results were reinforced by infrared solution studies of the compound in tetrachloroethylene. The experimental data obtained for the pure liquid, where OH...N intermolecular hydrogen bonding dominates, indicate that the preferred conformation of the monomeric unit within the aggregates is similar to conformer tG't.
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spelling A combined matrix-isolation infrared spectroscopy and MO study of 1-amino-2-propanol1-Amino-2-propanolIntra- and intermolecular hydrogen bondingInfrared and Raman spectraMatrix-isolationHF-SCF and MP2 6-31G* ab initio calculationsVibrational spectra of 1-amino-2-propanol (1AP) isolated in argon and krypton matrices at 14 K and of the pure liquid at room temperature were recorded and interpreted on the basis of ab initio MO calculations undertaken at the HF-SCF and MP2 levels of theory. For the first time, five different conformational states of monomeric 1AP could be experimentally observed and their vibrational signatures obtained. The observed conformers were found to correlate well with the most stable forms predicted by the MP2 calculations, the first and second lowest energy forms corresponding to conformers which exhibit a considerably strong intramolecular OH...N hydrogen bond (gG'g and g'Gg'), while the less abundant forms observed in the matrices (tG't, g'G't and tG'g') are characterized by having a relatively weak intramolecular NH...O bond. These results were reinforced by infrared solution studies of the compound in tetrachloroethylene. The experimental data obtained for the pure liquid, where OH...N intermolecular hydrogen bonding dominates, indicate that the preferred conformation of the monomeric unit within the aggregates is similar to conformer tG't.http://www.sciencedirect.com/science/article/B6THW-4378TW2-D/1/882ed76574dfb8ce4839bb30bb5117842001info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleaplication/PDFhttp://hdl.handle.net/10316/5211http://hdl.handle.net/10316/5211https://doi.org/10.1016/S0924-2031(01)00112-6engVibrational Spectroscopy. 26:1 (2001) 113-131Cacela, ConstançaFausto, RuiDuarte, Maria Leonorinfo: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:RCAAP2020-11-06T16:59:54Zoai:estudogeral.uc.pt:10316/5211Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:21.717708Repositório 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 combined matrix-isolation infrared spectroscopy and MO study of 1-amino-2-propanol
title A combined matrix-isolation infrared spectroscopy and MO study of 1-amino-2-propanol
spellingShingle A combined matrix-isolation infrared spectroscopy and MO study of 1-amino-2-propanol
Cacela, Constança
1-Amino-2-propanol
Intra- and intermolecular hydrogen bonding
Infrared and Raman spectra
Matrix-isolation
HF-SCF and MP2 6-31G* ab initio calculations
title_short A combined matrix-isolation infrared spectroscopy and MO study of 1-amino-2-propanol
title_full A combined matrix-isolation infrared spectroscopy and MO study of 1-amino-2-propanol
title_fullStr A combined matrix-isolation infrared spectroscopy and MO study of 1-amino-2-propanol
title_full_unstemmed A combined matrix-isolation infrared spectroscopy and MO study of 1-amino-2-propanol
title_sort A combined matrix-isolation infrared spectroscopy and MO study of 1-amino-2-propanol
author Cacela, Constança
author_facet Cacela, Constança
Fausto, Rui
Duarte, Maria Leonor
author_role author
author2 Fausto, Rui
Duarte, Maria Leonor
author2_role author
author
dc.contributor.author.fl_str_mv Cacela, Constança
Fausto, Rui
Duarte, Maria Leonor
dc.subject.por.fl_str_mv 1-Amino-2-propanol
Intra- and intermolecular hydrogen bonding
Infrared and Raman spectra
Matrix-isolation
HF-SCF and MP2 6-31G* ab initio calculations
topic 1-Amino-2-propanol
Intra- and intermolecular hydrogen bonding
Infrared and Raman spectra
Matrix-isolation
HF-SCF and MP2 6-31G* ab initio calculations
description Vibrational spectra of 1-amino-2-propanol (1AP) isolated in argon and krypton matrices at 14 K and of the pure liquid at room temperature were recorded and interpreted on the basis of ab initio MO calculations undertaken at the HF-SCF and MP2 levels of theory. For the first time, five different conformational states of monomeric 1AP could be experimentally observed and their vibrational signatures obtained. The observed conformers were found to correlate well with the most stable forms predicted by the MP2 calculations, the first and second lowest energy forms corresponding to conformers which exhibit a considerably strong intramolecular OH...N hydrogen bond (gG'g and g'Gg'), while the less abundant forms observed in the matrices (tG't, g'G't and tG'g') are characterized by having a relatively weak intramolecular NH...O bond. These results were reinforced by infrared solution studies of the compound in tetrachloroethylene. The experimental data obtained for the pure liquid, where OH...N intermolecular hydrogen bonding dominates, indicate that the preferred conformation of the monomeric unit within the aggregates is similar to conformer tG't.
publishDate 2001
dc.date.none.fl_str_mv 2001
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/10316/5211
http://hdl.handle.net/10316/5211
https://doi.org/10.1016/S0924-2031(01)00112-6
url http://hdl.handle.net/10316/5211
https://doi.org/10.1016/S0924-2031(01)00112-6
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Vibrational Spectroscopy. 26:1 (2001) 113-131
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