Structure and vibrational spectra of -hydroxy isobutyric acid in the crystalline and glassy phases and isolated in inert gas matrixes
Autor(a) principal: | |
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Data de Publicação: | 2002 |
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/10316/10720 https://doi.org/10.1039/b110949a |
Resumo: | Infrared spectra of monomeric -hydroxy isobutyric acid (HIBA) isolated in argon, krypton and xenon matrixes (at 8 K) are reported. It is shown that in all the studied matrixes HIBA exists preferentially as the intramolecularly H-bonded SsC conformer, where the HOCC, OCCO and OCOH dihedrals are 0°. In addition to the SsC form, two higher energy conformers (AaT and GskC) could be observed experimentally for the first time. The spectra of the three observed conformers were assigned on the basis of density functional theory calculations (B3LYP/6-31G*) and their relative energies estimated from relative band intensities. Raman and infrared spectra of both crystalline and low temperature glassy states were also recorded and interpreted. In consonance with previously reported X-ray structural studies (W. P. J. Gaykema, J. A. Kanters and G. Roelofsen, Cryst. Struct. Commun., 1978, 7, 463), the vibrational data now obtained are consistent with the exclusive presence in the crystalline phase of molecules assuming a conformation similar to that of the lowest energy monomer observed in the matrixes (SsC conformer). |
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Structure and vibrational spectra of -hydroxy isobutyric acid in the crystalline and glassy phases and isolated in inert gas matrixesInfrared spectra of monomeric -hydroxy isobutyric acid (HIBA) isolated in argon, krypton and xenon matrixes (at 8 K) are reported. It is shown that in all the studied matrixes HIBA exists preferentially as the intramolecularly H-bonded SsC conformer, where the HOCC, OCCO and OCOH dihedrals are 0°. In addition to the SsC form, two higher energy conformers (AaT and GskC) could be observed experimentally for the first time. The spectra of the three observed conformers were assigned on the basis of density functional theory calculations (B3LYP/6-31G*) and their relative energies estimated from relative band intensities. Raman and infrared spectra of both crystalline and low temperature glassy states were also recorded and interpreted. In consonance with previously reported X-ray structural studies (W. P. J. Gaykema, J. A. Kanters and G. Roelofsen, Cryst. Struct. Commun., 1978, 7, 463), the vibrational data now obtained are consistent with the exclusive presence in the crystalline phase of molecules assuming a conformation similar to that of the lowest energy monomer observed in the matrixes (SsC conformer).Fundação para a Ciência e Tecnologia (PRAXIS QUI/10137/98), M.Sc. Grant ref. SFRH/157/2000 (Susana Jarmelo).Royal Society of Chemistry2002-03-26info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10316/10720http://hdl.handle.net/10316/10720https://doi.org/10.1039/b110949aengPhysical Chemistry Chemical Physics. 4 (2002) 1555-15631463-9076Jarmelo, SusanaFausto, 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:RCAAP2020-05-25T13:16:00Zoai:estudogeral.uc.pt:10316/10720Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:37.037096Repositório 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 |
Structure and vibrational spectra of -hydroxy isobutyric acid in the crystalline and glassy phases and isolated in inert gas matrixes |
title |
Structure and vibrational spectra of -hydroxy isobutyric acid in the crystalline and glassy phases and isolated in inert gas matrixes |
spellingShingle |
Structure and vibrational spectra of -hydroxy isobutyric acid in the crystalline and glassy phases and isolated in inert gas matrixes Jarmelo, Susana |
title_short |
Structure and vibrational spectra of -hydroxy isobutyric acid in the crystalline and glassy phases and isolated in inert gas matrixes |
title_full |
Structure and vibrational spectra of -hydroxy isobutyric acid in the crystalline and glassy phases and isolated in inert gas matrixes |
title_fullStr |
Structure and vibrational spectra of -hydroxy isobutyric acid in the crystalline and glassy phases and isolated in inert gas matrixes |
title_full_unstemmed |
Structure and vibrational spectra of -hydroxy isobutyric acid in the crystalline and glassy phases and isolated in inert gas matrixes |
title_sort |
Structure and vibrational spectra of -hydroxy isobutyric acid in the crystalline and glassy phases and isolated in inert gas matrixes |
author |
Jarmelo, Susana |
author_facet |
Jarmelo, Susana Fausto, Rui |
author_role |
author |
author2 |
Fausto, Rui |
author2_role |
author |
dc.contributor.author.fl_str_mv |
Jarmelo, Susana Fausto, Rui |
description |
Infrared spectra of monomeric -hydroxy isobutyric acid (HIBA) isolated in argon, krypton and xenon matrixes (at 8 K) are reported. It is shown that in all the studied matrixes HIBA exists preferentially as the intramolecularly H-bonded SsC conformer, where the HOCC, OCCO and OCOH dihedrals are 0°. In addition to the SsC form, two higher energy conformers (AaT and GskC) could be observed experimentally for the first time. The spectra of the three observed conformers were assigned on the basis of density functional theory calculations (B3LYP/6-31G*) and their relative energies estimated from relative band intensities. Raman and infrared spectra of both crystalline and low temperature glassy states were also recorded and interpreted. In consonance with previously reported X-ray structural studies (W. P. J. Gaykema, J. A. Kanters and G. Roelofsen, Cryst. Struct. Commun., 1978, 7, 463), the vibrational data now obtained are consistent with the exclusive presence in the crystalline phase of molecules assuming a conformation similar to that of the lowest energy monomer observed in the matrixes (SsC conformer). |
publishDate |
2002 |
dc.date.none.fl_str_mv |
2002-03-26 |
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/10316/10720 http://hdl.handle.net/10316/10720 https://doi.org/10.1039/b110949a |
url |
http://hdl.handle.net/10316/10720 https://doi.org/10.1039/b110949a |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Physical Chemistry Chemical Physics. 4 (2002) 1555-1563 1463-9076 |
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 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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1799133906963791872 |