Raman spectroscopy and molecular mechanics in
Autor(a) principal: | |
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Data de Publicação: | 1989 |
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/10316/18086 |
Resumo: | Molecular mechanics is used to provide information on the stable conformations of the monochloroacetic acid molecule. In the most stable form, the C-C1 is in the COO plane (syn), while in the other form (gauche) the C1-C-C=O dihedral angle is in the 131O region. Thus in the syn form, the bond dipoles associated with the C-C1 and CEO bonds are approximately aligned, leading to a C=O bond stronger than in the less stable conformer and, by consequence, to a larger C-0 stretching frequency for this form. The Raman spectra of Ca, Sr, Ba and Cu(I1) monochloroacetates in crystalline phases have been recorded and interpreted to assess the relative importance of the mutual interactions of the metal-metal and metal-ligand bonds and the nature of the metal-metal bond in these systems. The preferred conformations around the Ca-C single bond of the coordinating monochloroacetic acid molecules have also been studied and correlated with our previous theoretical and experimental results on the pure acid. |
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Raman spectroscopy and molecular mechanics inMolecular mechanics is used to provide information on the stable conformations of the monochloroacetic acid molecule. In the most stable form, the C-C1 is in the COO plane (syn), while in the other form (gauche) the C1-C-C=O dihedral angle is in the 131O region. Thus in the syn form, the bond dipoles associated with the C-C1 and CEO bonds are approximately aligned, leading to a C=O bond stronger than in the less stable conformer and, by consequence, to a larger C-0 stretching frequency for this form. The Raman spectra of Ca, Sr, Ba and Cu(I1) monochloroacetates in crystalline phases have been recorded and interpreted to assess the relative importance of the mutual interactions of the metal-metal and metal-ligand bonds and the nature of the metal-metal bond in these systems. The preferred conformations around the Ca-C single bond of the coordinating monochloroacetic acid molecules have also been studied and correlated with our previous theoretical and experimental results on the pure acid.IUPAC1989info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10316/18086http://hdl.handle.net/10316/18086engTeixeira-Dias, J. J. C.Fausto, R.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:RCAAP2021-11-03T12:26:41Zoai:estudogeral.uc.pt:10316/18086Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:47.427389Repositório 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 |
Raman spectroscopy and molecular mechanics in |
title |
Raman spectroscopy and molecular mechanics in |
spellingShingle |
Raman spectroscopy and molecular mechanics in Teixeira-Dias, J. J. C. |
title_short |
Raman spectroscopy and molecular mechanics in |
title_full |
Raman spectroscopy and molecular mechanics in |
title_fullStr |
Raman spectroscopy and molecular mechanics in |
title_full_unstemmed |
Raman spectroscopy and molecular mechanics in |
title_sort |
Raman spectroscopy and molecular mechanics in |
author |
Teixeira-Dias, J. J. C. |
author_facet |
Teixeira-Dias, J. J. C. Fausto, R. |
author_role |
author |
author2 |
Fausto, R. |
author2_role |
author |
dc.contributor.author.fl_str_mv |
Teixeira-Dias, J. J. C. Fausto, R. |
description |
Molecular mechanics is used to provide information on the stable conformations of the monochloroacetic acid molecule. In the most stable form, the C-C1 is in the COO plane (syn), while in the other form (gauche) the C1-C-C=O dihedral angle is in the 131O region. Thus in the syn form, the bond dipoles associated with the C-C1 and CEO bonds are approximately aligned, leading to a C=O bond stronger than in the less stable conformer and, by consequence, to a larger C-0 stretching frequency for this form. The Raman spectra of Ca, Sr, Ba and Cu(I1) monochloroacetates in crystalline phases have been recorded and interpreted to assess the relative importance of the mutual interactions of the metal-metal and metal-ligand bonds and the nature of the metal-metal bond in these systems. The preferred conformations around the Ca-C single bond of the coordinating monochloroacetic acid molecules have also been studied and correlated with our previous theoretical and experimental results on the pure acid. |
publishDate |
1989 |
dc.date.none.fl_str_mv |
1989 |
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/10316/18086 http://hdl.handle.net/10316/18086 |
url |
http://hdl.handle.net/10316/18086 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.publisher.none.fl_str_mv |
IUPAC |
publisher.none.fl_str_mv |
IUPAC |
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 |
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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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1799133908746371072 |