Infrared study of the acidic and basic forms of betaxolol

Detalhes bibliográficos
Autor(a) principal: Canotilho, João
Data de Publicação: 2006
Outros Autores: Castro, R. A. Esteves de, Helena, M., Teixeira, S. F., Leitão, M. Luísa P., Redinha, J. Simões
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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spelling 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
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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
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