Understanding the vibrational spectra of crystalline isoniazid: Raman, IR and INS spectroscopy and solid-state DFT study

Detalhes bibliográficos
Autor(a) principal: Ribeiro-Claro, Paulo J. A.
Data de Publicação: 2018
Outros Autores: Vaz, Pedro D., Nolasco, Mariela M., Amado, Ana M.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10773/37592
Resumo: This work presents a comprehensive spectroscopic analysis of crystalline isoniazid, one of the main drugs in tuberculosis chemotherapy, using a blend of spectroscopic and computational methods. Mid- and far-infrared, Raman, and inelastic neutron scattering spectroscopies, with contribution of isotopic substitution are combined with discrete and periodic DFT quantum chemical calculations. This combined approach successfully reproduces the whole spectral range, allowing a sound assignment of all the vibrational bands. Previous misassignments have been corrected and several spectral features of isoniazid crystal are reported for the first time. Virtues and limitations of the computational approach (periodic and discrete) are also discussed in light of the present state-of-the-art in the field.
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spelling Understanding the vibrational spectra of crystalline isoniazid: Raman, IR and INS spectroscopy and solid-state DFT studyQuantum chemical calculationsPeriodic calculationsCASTEPVibrational assignmentsHydrogen bondingThis work presents a comprehensive spectroscopic analysis of crystalline isoniazid, one of the main drugs in tuberculosis chemotherapy, using a blend of spectroscopic and computational methods. Mid- and far-infrared, Raman, and inelastic neutron scattering spectroscopies, with contribution of isotopic substitution are combined with discrete and periodic DFT quantum chemical calculations. This combined approach successfully reproduces the whole spectral range, allowing a sound assignment of all the vibrational bands. Previous misassignments have been corrected and several spectral features of isoniazid crystal are reported for the first time. Virtues and limitations of the computational approach (periodic and discrete) are also discussed in light of the present state-of-the-art in the field.Elsevier2023-05-08T13:43:34Z2018-11-05T00:00:00Z2018-11-05info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10773/37592eng1386-142510.1016/j.saa.2018.06.073Ribeiro-Claro, Paulo J. A.Vaz, Pedro D.Nolasco, Mariela M.Amado, Ana M.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:RCAAP2024-02-22T12:12:44Zoai:ria.ua.pt:10773/37592Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T03:08:12.604969Repositório 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 Understanding the vibrational spectra of crystalline isoniazid: Raman, IR and INS spectroscopy and solid-state DFT study
title Understanding the vibrational spectra of crystalline isoniazid: Raman, IR and INS spectroscopy and solid-state DFT study
spellingShingle Understanding the vibrational spectra of crystalline isoniazid: Raman, IR and INS spectroscopy and solid-state DFT study
Ribeiro-Claro, Paulo J. A.
Quantum chemical calculations
Periodic calculations
CASTEP
Vibrational assignments
Hydrogen bonding
title_short Understanding the vibrational spectra of crystalline isoniazid: Raman, IR and INS spectroscopy and solid-state DFT study
title_full Understanding the vibrational spectra of crystalline isoniazid: Raman, IR and INS spectroscopy and solid-state DFT study
title_fullStr Understanding the vibrational spectra of crystalline isoniazid: Raman, IR and INS spectroscopy and solid-state DFT study
title_full_unstemmed Understanding the vibrational spectra of crystalline isoniazid: Raman, IR and INS spectroscopy and solid-state DFT study
title_sort Understanding the vibrational spectra of crystalline isoniazid: Raman, IR and INS spectroscopy and solid-state DFT study
author Ribeiro-Claro, Paulo J. A.
author_facet Ribeiro-Claro, Paulo J. A.
Vaz, Pedro D.
Nolasco, Mariela M.
Amado, Ana M.
author_role author
author2 Vaz, Pedro D.
Nolasco, Mariela M.
Amado, Ana M.
author2_role author
author
author
dc.contributor.author.fl_str_mv Ribeiro-Claro, Paulo J. A.
Vaz, Pedro D.
Nolasco, Mariela M.
Amado, Ana M.
dc.subject.por.fl_str_mv Quantum chemical calculations
Periodic calculations
CASTEP
Vibrational assignments
Hydrogen bonding
topic Quantum chemical calculations
Periodic calculations
CASTEP
Vibrational assignments
Hydrogen bonding
description This work presents a comprehensive spectroscopic analysis of crystalline isoniazid, one of the main drugs in tuberculosis chemotherapy, using a blend of spectroscopic and computational methods. Mid- and far-infrared, Raman, and inelastic neutron scattering spectroscopies, with contribution of isotopic substitution are combined with discrete and periodic DFT quantum chemical calculations. This combined approach successfully reproduces the whole spectral range, allowing a sound assignment of all the vibrational bands. Previous misassignments have been corrected and several spectral features of isoniazid crystal are reported for the first time. Virtues and limitations of the computational approach (periodic and discrete) are also discussed in light of the present state-of-the-art in the field.
publishDate 2018
dc.date.none.fl_str_mv 2018-11-05T00:00:00Z
2018-11-05
2023-05-08T13:43:34Z
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/10773/37592
url http://hdl.handle.net/10773/37592
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 1386-1425
10.1016/j.saa.2018.06.073
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
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
repository.mail.fl_str_mv
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