Conformational properties of trimethyl phosphate monomer

Detalhes bibliográficos
Autor(a) principal: Reva, Igor
Data de Publicação: 2005
Outros Autores: Simão, Alcides, Fausto, Rui
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10316/5104
https://doi.org/10.1016/j.cplett.2005.02.067
Resumo: Conformational isomerism of trimethylphosphate (TMP) has been studied de novo. TMP monomers were isolated in low temperature xenon matrices at different substrate temperatures and characterized using FTIR spectroscopy. At the lowest temperature, three different conformers, with overall molecular symmetries C3, C1 and Cs, were shown to co-exist in the matrix. Increase of the sample temperature led to conformational cooling, with the two minor conformers being depopulated successively, following an order of increasing stability. Initially, the less stable Cs conformer converted to the C1 form and, at higher temperatures, the C1 conformer converted to the global energy minimum, C3. Interpretation of the experimental data was supported by extensive calculations of the vibrational spectra and barriers to the conformational interconversion.
id RCAP_b00a670996b9c5de78649e5b1573e5b0
oai_identifier_str oai:estudogeral.uc.pt:10316/5104
network_acronym_str RCAP
network_name_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository_id_str 7160
spelling Conformational properties of trimethyl phosphate monomerConformational isomerism of trimethylphosphate (TMP) has been studied de novo. TMP monomers were isolated in low temperature xenon matrices at different substrate temperatures and characterized using FTIR spectroscopy. At the lowest temperature, three different conformers, with overall molecular symmetries C3, C1 and Cs, were shown to co-exist in the matrix. Increase of the sample temperature led to conformational cooling, with the two minor conformers being depopulated successively, following an order of increasing stability. Initially, the less stable Cs conformer converted to the C1 form and, at higher temperatures, the C1 conformer converted to the global energy minimum, C3. Interpretation of the experimental data was supported by extensive calculations of the vibrational spectra and barriers to the conformational interconversion.http://www.sciencedirect.com/science/article/B6TFN-4FR3NNR-3/1/99abc48e3ee6bc2019eea8c548457a172005info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleaplication/PDFhttp://hdl.handle.net/10316/5104http://hdl.handle.net/10316/5104https://doi.org/10.1016/j.cplett.2005.02.067engChemical Physics Letters. 406:1-3 (2005) 126-136Reva, IgorSimão, AlcidesFausto, Ruiinfo: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:RCAAP2020-11-06T16:48:56Zoai:estudogeral.uc.pt:10316/5104Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:18.902886Repositório 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 Conformational properties of trimethyl phosphate monomer
title Conformational properties of trimethyl phosphate monomer
spellingShingle Conformational properties of trimethyl phosphate monomer
Reva, Igor
title_short Conformational properties of trimethyl phosphate monomer
title_full Conformational properties of trimethyl phosphate monomer
title_fullStr Conformational properties of trimethyl phosphate monomer
title_full_unstemmed Conformational properties of trimethyl phosphate monomer
title_sort Conformational properties of trimethyl phosphate monomer
author Reva, Igor
author_facet Reva, Igor
Simão, Alcides
Fausto, Rui
author_role author
author2 Simão, Alcides
Fausto, Rui
author2_role author
author
dc.contributor.author.fl_str_mv Reva, Igor
Simão, Alcides
Fausto, Rui
description Conformational isomerism of trimethylphosphate (TMP) has been studied de novo. TMP monomers were isolated in low temperature xenon matrices at different substrate temperatures and characterized using FTIR spectroscopy. At the lowest temperature, three different conformers, with overall molecular symmetries C3, C1 and Cs, were shown to co-exist in the matrix. Increase of the sample temperature led to conformational cooling, with the two minor conformers being depopulated successively, following an order of increasing stability. Initially, the less stable Cs conformer converted to the C1 form and, at higher temperatures, the C1 conformer converted to the global energy minimum, C3. Interpretation of the experimental data was supported by extensive calculations of the vibrational spectra and barriers to the conformational interconversion.
publishDate 2005
dc.date.none.fl_str_mv 2005
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/10316/5104
http://hdl.handle.net/10316/5104
https://doi.org/10.1016/j.cplett.2005.02.067
url http://hdl.handle.net/10316/5104
https://doi.org/10.1016/j.cplett.2005.02.067
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Chemical Physics Letters. 406:1-3 (2005) 126-136
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
repository.mail.fl_str_mv
_version_ 1799133905207427072