A combined matrix-isolation infrared spectroscopy and MO study of 1-amino-2-propanol
Autor(a) principal: | |
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Data de Publicação: | 2001 |
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/10316/5211 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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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 |
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 |
instacron_str |
RCAAP |
institution |
RCAAP |
reponame_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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 |
repository.mail.fl_str_mv |
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1799133905296556032 |