Infrared study of the acidic and basic forms of betaxolol
Autor(a) principal: | |
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Data de Publicação: | 2006 |
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/10316/5086 https://doi.org/10.1016/j.saa.2005.07.021 |
Resumo: | Betaxolol and its respective hydrochloride salt were studied in solution by computational calculations and infrared spectroscopy. The solution molecular conformations were taken to be the same as those exhibited by the compounds in the solid state given by X-ray diffraction and calculated after full geometry optimization by ab initio Hartree-Fock methods using the 6-31G(d) basis set. Infrared spectra of carbon tetrachloride solutions provide valuable information on the structure of the compounds in non-polar solvents at different concentrations. |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Infrared study of the acidic and basic forms of betaxololAb initio calculationsIR spectroscopyH-bondsBetaxololBetaxolol and its respective hydrochloride salt were studied in solution by computational calculations and infrared spectroscopy. The solution molecular conformations were taken to be the same as those exhibited by the compounds in the solid state given by X-ray diffraction and calculated after full geometry optimization by ab initio Hartree-Fock methods using the 6-31G(d) basis set. Infrared spectra of carbon tetrachloride solutions provide valuable information on the structure of the compounds in non-polar solvents at different concentrations.http://www.sciencedirect.com/science/article/B6VNG-4GV9SRM-N/1/9a86cd7d502c202077a6a9d349c202692006info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleaplication/PDFhttp://hdl.handle.net/10316/5086http://hdl.handle.net/10316/5086https://doi.org/10.1016/j.saa.2005.07.021engSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 64:2 (2006) 279-286Canotilho, JoãoCastro, R. A. Esteves deHelena, M.Teixeira, S. F.Leitão, M. Luísa P.Redinha, J. Simõesinfo: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:RCAAP2021-10-15T14:11:22Zoai:estudogeral.uc.pt:10316/5086Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:39.856099Repositório 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 |
Infrared study of the acidic and basic forms of betaxolol |
title |
Infrared study of the acidic and basic forms of betaxolol |
spellingShingle |
Infrared study of the acidic and basic forms of betaxolol Canotilho, João Ab initio calculations IR spectroscopy H-bonds Betaxolol |
title_short |
Infrared study of the acidic and basic forms of betaxolol |
title_full |
Infrared study of the acidic and basic forms of betaxolol |
title_fullStr |
Infrared study of the acidic and basic forms of betaxolol |
title_full_unstemmed |
Infrared study of the acidic and basic forms of betaxolol |
title_sort |
Infrared study of the acidic and basic forms of betaxolol |
author |
Canotilho, João |
author_facet |
Canotilho, João Castro, R. A. Esteves de Helena, M. Teixeira, S. F. Leitão, M. Luísa P. Redinha, J. Simões |
author_role |
author |
author2 |
Castro, R. A. Esteves de Helena, M. Teixeira, S. F. Leitão, M. Luísa P. Redinha, J. Simões |
author2_role |
author author author author author |
dc.contributor.author.fl_str_mv |
Canotilho, João Castro, R. A. Esteves de Helena, M. Teixeira, S. F. Leitão, M. Luísa P. Redinha, J. Simões |
dc.subject.por.fl_str_mv |
Ab initio calculations IR spectroscopy H-bonds Betaxolol |
topic |
Ab initio calculations IR spectroscopy H-bonds Betaxolol |
description |
Betaxolol and its respective hydrochloride salt were studied in solution by computational calculations and infrared spectroscopy. The solution molecular conformations were taken to be the same as those exhibited by the compounds in the solid state given by X-ray diffraction and calculated after full geometry optimization by ab initio Hartree-Fock methods using the 6-31G(d) basis set. Infrared spectra of carbon tetrachloride solutions provide valuable information on the structure of the compounds in non-polar solvents at different concentrations. |
publishDate |
2006 |
dc.date.none.fl_str_mv |
2006 |
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/10316/5086 http://hdl.handle.net/10316/5086 https://doi.org/10.1016/j.saa.2005.07.021 |
url |
http://hdl.handle.net/10316/5086 https://doi.org/10.1016/j.saa.2005.07.021 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 64:2 (2006) 279-286 |
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 |
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) |
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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1799133907428311040 |