Cα−H Bond-Stretching Frequency in Alcohols as a Probe of Hydrogen-Bonding Strength: A Combined Vibrational Spectroscopic and Theoretical Study of n-[1-D]Propanol
Autor(a) principal: | |
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Data de Publicação: | 2005 |
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/10316/10652 https://doi.org/10.1021/jp046683c |
Resumo: | The sensitivity of the νCα-H/D vibrational stretching frequency to hydrogen bonding in alcohols is examined by infrared and Raman spectroscopy, supported by DFT(B3LYP)/6-311++G(d,p) calculations. The model compound studied is (R,S)-n-[1-D]propanol. It is shown that the νCα-H/D mode can be successfully correlated with the hydrogen-bond strength in a given solvent, provided the O−H group involved in the hydrogen bond is not acting simultaneously as a hydrogen-bond donor and acceptor. In addition, a detailed analysis of the spectroscopic features observed in both the νO-H and νCα-H/D spectral regions of the spectra of n-propanol and (R,S)-n-[1-D]propanol, in a series of different experimental conditions, which include the matrix-isolated compound (in argon matrix), pure liquid and low-temperature glassy states, and solution in different solvents, is undertaken. This permits the contribution of the different conformers of the studied compounds to be assigned to the bands observed in the νO-H and νC-H spectral regions. |
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Cα−H Bond-Stretching Frequency in Alcohols as a Probe of Hydrogen-Bonding Strength: A Combined Vibrational Spectroscopic and Theoretical Study of n-[1-D]PropanolThe sensitivity of the νCα-H/D vibrational stretching frequency to hydrogen bonding in alcohols is examined by infrared and Raman spectroscopy, supported by DFT(B3LYP)/6-311++G(d,p) calculations. The model compound studied is (R,S)-n-[1-D]propanol. It is shown that the νCα-H/D mode can be successfully correlated with the hydrogen-bond strength in a given solvent, provided the O−H group involved in the hydrogen bond is not acting simultaneously as a hydrogen-bond donor and acceptor. In addition, a detailed analysis of the spectroscopic features observed in both the νO-H and νCα-H/D spectral regions of the spectra of n-propanol and (R,S)-n-[1-D]propanol, in a series of different experimental conditions, which include the matrix-isolated compound (in argon matrix), pure liquid and low-temperature glassy states, and solution in different solvents, is undertaken. This permits the contribution of the different conformers of the studied compounds to be assigned to the bands observed in the νO-H and νC-H spectral regions.American Chemical Society2005-03-17info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10316/10652http://hdl.handle.net/10316/10652https://doi.org/10.1021/jp046683cengThe Journal of Physical Chemistry A. 109:10 (2005) 2069-20771089-5639Jarmelo, S.Maiti, N.Anderson, V.Carey, P. R.Fausto, R.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:RCAAP2020-05-29T10:05:11Zoai:estudogeral.uc.pt:10316/10652Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:33.945962Repositório 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 |
Cα−H Bond-Stretching Frequency in Alcohols as a Probe of Hydrogen-Bonding Strength: A Combined Vibrational Spectroscopic and Theoretical Study of n-[1-D]Propanol |
title |
Cα−H Bond-Stretching Frequency in Alcohols as a Probe of Hydrogen-Bonding Strength: A Combined Vibrational Spectroscopic and Theoretical Study of n-[1-D]Propanol |
spellingShingle |
Cα−H Bond-Stretching Frequency in Alcohols as a Probe of Hydrogen-Bonding Strength: A Combined Vibrational Spectroscopic and Theoretical Study of n-[1-D]Propanol Jarmelo, S. |
title_short |
Cα−H Bond-Stretching Frequency in Alcohols as a Probe of Hydrogen-Bonding Strength: A Combined Vibrational Spectroscopic and Theoretical Study of n-[1-D]Propanol |
title_full |
Cα−H Bond-Stretching Frequency in Alcohols as a Probe of Hydrogen-Bonding Strength: A Combined Vibrational Spectroscopic and Theoretical Study of n-[1-D]Propanol |
title_fullStr |
Cα−H Bond-Stretching Frequency in Alcohols as a Probe of Hydrogen-Bonding Strength: A Combined Vibrational Spectroscopic and Theoretical Study of n-[1-D]Propanol |
title_full_unstemmed |
Cα−H Bond-Stretching Frequency in Alcohols as a Probe of Hydrogen-Bonding Strength: A Combined Vibrational Spectroscopic and Theoretical Study of n-[1-D]Propanol |
title_sort |
Cα−H Bond-Stretching Frequency in Alcohols as a Probe of Hydrogen-Bonding Strength: A Combined Vibrational Spectroscopic and Theoretical Study of n-[1-D]Propanol |
author |
Jarmelo, S. |
author_facet |
Jarmelo, S. Maiti, N. Anderson, V. Carey, P. R. Fausto, R. |
author_role |
author |
author2 |
Maiti, N. Anderson, V. Carey, P. R. Fausto, R. |
author2_role |
author author author author |
dc.contributor.author.fl_str_mv |
Jarmelo, S. Maiti, N. Anderson, V. Carey, P. R. Fausto, R. |
description |
The sensitivity of the νCα-H/D vibrational stretching frequency to hydrogen bonding in alcohols is examined by infrared and Raman spectroscopy, supported by DFT(B3LYP)/6-311++G(d,p) calculations. The model compound studied is (R,S)-n-[1-D]propanol. It is shown that the νCα-H/D mode can be successfully correlated with the hydrogen-bond strength in a given solvent, provided the O−H group involved in the hydrogen bond is not acting simultaneously as a hydrogen-bond donor and acceptor. In addition, a detailed analysis of the spectroscopic features observed in both the νO-H and νCα-H/D spectral regions of the spectra of n-propanol and (R,S)-n-[1-D]propanol, in a series of different experimental conditions, which include the matrix-isolated compound (in argon matrix), pure liquid and low-temperature glassy states, and solution in different solvents, is undertaken. This permits the contribution of the different conformers of the studied compounds to be assigned to the bands observed in the νO-H and νC-H spectral regions. |
publishDate |
2005 |
dc.date.none.fl_str_mv |
2005-03-17 |
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/10316/10652 http://hdl.handle.net/10316/10652 https://doi.org/10.1021/jp046683c |
url |
http://hdl.handle.net/10316/10652 https://doi.org/10.1021/jp046683c |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
The Journal of Physical Chemistry A. 109:10 (2005) 2069-2077 1089-5639 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.publisher.none.fl_str_mv |
American Chemical Society |
publisher.none.fl_str_mv |
American Chemical Society |
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 |
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 |
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