Molecular Structure of Butanediol Isomers in Gas and Liquid States: Combination of DFT Calculations and Infrared Spectroscopy Studies
Autor(a) principal: | |
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Data de Publicação: | 2003 |
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/10316/10352 https://doi.org/10.1021/jp027123l |
Resumo: | Density functional theory (Becke3LYP/6-311++G**) conformational analysis was carried out for all positional butanediol isomers. Taking into account the relative populations of the most stable conformers at 298.15 K, the weighted mean enthalpies of each butanediol isomer in the gas state were computed. Combining these results with the experimental values for the enthalpies of vaporization at 298.15 K, an estimate of the enthalpy of each of the butanediol isomers in the liquid state was obtained and discussed. The insight into the structural changes at the molecular level from the isolated molecule to the condensed state was improved by an infrared spectroscopy study in the OH stretching region, which was carried out for a wide range of concentrations of carbon tetrachloride solutions and pure liquids. The spectroscopic studies essentially confirmed the results derived from the combination of the computational and calorimetric studies. |
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7160 |
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Molecular Structure of Butanediol Isomers in Gas and Liquid States: Combination of DFT Calculations and Infrared Spectroscopy StudiesDensity functional theory (Becke3LYP/6-311++G**) conformational analysis was carried out for all positional butanediol isomers. Taking into account the relative populations of the most stable conformers at 298.15 K, the weighted mean enthalpies of each butanediol isomer in the gas state were computed. Combining these results with the experimental values for the enthalpies of vaporization at 298.15 K, an estimate of the enthalpy of each of the butanediol isomers in the liquid state was obtained and discussed. The insight into the structural changes at the molecular level from the isolated molecule to the condensed state was improved by an infrared spectroscopy study in the OH stretching region, which was carried out for a wide range of concentrations of carbon tetrachloride solutions and pure liquids. The spectroscopic studies essentially confirmed the results derived from the combination of the computational and calorimetric studies.American Chemical Society2003-05-15info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10316/10352http://hdl.handle.net/10316/10352https://doi.org/10.1021/jp027123lengThe Journal of Physical Chemistry A. 107:19 (2003) 3891-38971089-5639Jesus, A. J. LopesRosado, Mário T. S.Leitão, M. Luísa P.Redinha, José S.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:RCAAP2021-10-15T14:12:44Zoai:estudogeral.uc.pt:10316/10352Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:14.624934Repositório 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 |
Molecular Structure of Butanediol Isomers in Gas and Liquid States: Combination of DFT Calculations and Infrared Spectroscopy Studies |
title |
Molecular Structure of Butanediol Isomers in Gas and Liquid States: Combination of DFT Calculations and Infrared Spectroscopy Studies |
spellingShingle |
Molecular Structure of Butanediol Isomers in Gas and Liquid States: Combination of DFT Calculations and Infrared Spectroscopy Studies Jesus, A. J. Lopes |
title_short |
Molecular Structure of Butanediol Isomers in Gas and Liquid States: Combination of DFT Calculations and Infrared Spectroscopy Studies |
title_full |
Molecular Structure of Butanediol Isomers in Gas and Liquid States: Combination of DFT Calculations and Infrared Spectroscopy Studies |
title_fullStr |
Molecular Structure of Butanediol Isomers in Gas and Liquid States: Combination of DFT Calculations and Infrared Spectroscopy Studies |
title_full_unstemmed |
Molecular Structure of Butanediol Isomers in Gas and Liquid States: Combination of DFT Calculations and Infrared Spectroscopy Studies |
title_sort |
Molecular Structure of Butanediol Isomers in Gas and Liquid States: Combination of DFT Calculations and Infrared Spectroscopy Studies |
author |
Jesus, A. J. Lopes |
author_facet |
Jesus, A. J. Lopes Rosado, Mário T. S. Leitão, M. Luísa P. Redinha, José S. |
author_role |
author |
author2 |
Rosado, Mário T. S. Leitão, M. Luísa P. Redinha, José S. |
author2_role |
author author author |
dc.contributor.author.fl_str_mv |
Jesus, A. J. Lopes Rosado, Mário T. S. Leitão, M. Luísa P. Redinha, José S. |
description |
Density functional theory (Becke3LYP/6-311++G**) conformational analysis was carried out for all positional butanediol isomers. Taking into account the relative populations of the most stable conformers at 298.15 K, the weighted mean enthalpies of each butanediol isomer in the gas state were computed. Combining these results with the experimental values for the enthalpies of vaporization at 298.15 K, an estimate of the enthalpy of each of the butanediol isomers in the liquid state was obtained and discussed. The insight into the structural changes at the molecular level from the isolated molecule to the condensed state was improved by an infrared spectroscopy study in the OH stretching region, which was carried out for a wide range of concentrations of carbon tetrachloride solutions and pure liquids. The spectroscopic studies essentially confirmed the results derived from the combination of the computational and calorimetric studies. |
publishDate |
2003 |
dc.date.none.fl_str_mv |
2003-05-15 |
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/10316/10352 http://hdl.handle.net/10316/10352 https://doi.org/10.1021/jp027123l |
url |
http://hdl.handle.net/10316/10352 https://doi.org/10.1021/jp027123l |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
The Journal of Physical Chemistry A. 107:19 (2003) 3891-3897 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 |
instname_str |
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) |
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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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