Theoretical and NMR structural characterisation of a polymorphic azo dye

Detalhes bibliográficos
Autor(a) principal: Rodrigues, Lígia M.
Data de Publicação: 2005
Outros Autores: Machado, António E. H., Campos, Ana M. F. Oliveira, Gupta, Sanjay, Silva, Artur M. S.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/1822/1052
Resumo: Proton and carbon-13 NMR studies in solution and carbon-13 CP-MAS NMR in the solid state of a polymorphic azo dye derived from 2-amino-5-nitrothiazole were performed and the results are discussed and compared with theoretical data from quantum chemical calculations. The polymorphism of this compound has conformational character, two conformers coexist in CDCl3 solution and in solid state, as shown by NMR.
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spelling Theoretical and NMR structural characterisation of a polymorphic azo dyeAzo dyePolymorphismNMR13C CP-MAS NMRPM3B3LYPC-13 CP-MAS NMRScience & TechnologyProton and carbon-13 NMR studies in solution and carbon-13 CP-MAS NMR in the solid state of a polymorphic azo dye derived from 2-amino-5-nitrothiazole were performed and the results are discussed and compared with theoretical data from quantum chemical calculations. The polymorphism of this compound has conformational character, two conformers coexist in CDCl3 solution and in solid state, as shown by NMR.ElsevierUniversidade do MinhoRodrigues, Lígia M.Machado, António E. H.Campos, Ana M. F. OliveiraGupta, SanjaySilva, Artur M. S.20052005-01-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/1822/1052eng"Journal of Molecular Structure". 738 (2005) 239-245.0022-286010.1016/j.molstruc.2004.10.021info: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:RCAAP2023-07-21T12:14:59Zoai:repositorium.sdum.uminho.pt:1822/1052Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T19:07:22.315897Repositório 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 Theoretical and NMR structural characterisation of a polymorphic azo dye
title Theoretical and NMR structural characterisation of a polymorphic azo dye
spellingShingle Theoretical and NMR structural characterisation of a polymorphic azo dye
Rodrigues, Lígia M.
Azo dye
Polymorphism
NMR
13C CP-MAS NMR
PM3
B3LYP
C-13 CP-MAS NMR
Science & Technology
title_short Theoretical and NMR structural characterisation of a polymorphic azo dye
title_full Theoretical and NMR structural characterisation of a polymorphic azo dye
title_fullStr Theoretical and NMR structural characterisation of a polymorphic azo dye
title_full_unstemmed Theoretical and NMR structural characterisation of a polymorphic azo dye
title_sort Theoretical and NMR structural characterisation of a polymorphic azo dye
author Rodrigues, Lígia M.
author_facet Rodrigues, Lígia M.
Machado, António E. H.
Campos, Ana M. F. Oliveira
Gupta, Sanjay
Silva, Artur M. S.
author_role author
author2 Machado, António E. H.
Campos, Ana M. F. Oliveira
Gupta, Sanjay
Silva, Artur M. S.
author2_role author
author
author
author
dc.contributor.none.fl_str_mv Universidade do Minho
dc.contributor.author.fl_str_mv Rodrigues, Lígia M.
Machado, António E. H.
Campos, Ana M. F. Oliveira
Gupta, Sanjay
Silva, Artur M. S.
dc.subject.por.fl_str_mv Azo dye
Polymorphism
NMR
13C CP-MAS NMR
PM3
B3LYP
C-13 CP-MAS NMR
Science & Technology
topic Azo dye
Polymorphism
NMR
13C CP-MAS NMR
PM3
B3LYP
C-13 CP-MAS NMR
Science & Technology
description Proton and carbon-13 NMR studies in solution and carbon-13 CP-MAS NMR in the solid state of a polymorphic azo dye derived from 2-amino-5-nitrothiazole were performed and the results are discussed and compared with theoretical data from quantum chemical calculations. The polymorphism of this compound has conformational character, two conformers coexist in CDCl3 solution and in solid state, as shown by NMR.
publishDate 2005
dc.date.none.fl_str_mv 2005
2005-01-01T00:00:00Z
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/1822/1052
url http://hdl.handle.net/1822/1052
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv "Journal of Molecular Structure". 738 (2005) 239-245.
0022-2860
10.1016/j.molstruc.2004.10.021
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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