Matrix isolation FTIR spectroscopic and theoretical study of methyl lactate
Autor(a) principal: | |
---|---|
Data de Publicação: | 2004 |
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/10316/5124 https://doi.org/10.1016/j.vibspec.2004.03.004 |
Resumo: | Methyl lactate [CH(CH3)OHC(=O)OCH3] conformational space was investigated by extensive DFT/B3LYP/6-311++G(d,p) and MP2/6-31++G(d,p) calculations and matrix-isolation FTIR spectroscopy in argon and xenon matrices. From the seven different conformers predicted by the calculations, two forms (the most stable conformers yielded by the calculations: SsC and GskC, where the letters refer to the conformations assumed by the HOCC, OCC=O and O=COC dihedrals, respectively) were observed and characterized spectroscopically. Conformer interconversion pathways were also theoretically investigated. The low calculated barrier associated with the G'sk'C-->GskC conversion (~1 kJ mol-1) explains the absence of the third most stable form (G'sk'C) of methyl lactate in low-temperature matrices. Deposition of methyl lactate at different temperatures, together with the theoretical data, aided to the full assignment of the observed spectra. |
id |
RCAP_0ea35e142986328c85f2918b172c5b38 |
---|---|
oai_identifier_str |
oai:estudogeral.uc.pt:10316/5124 |
network_acronym_str |
RCAP |
network_name_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
repository_id_str |
7160 |
spelling |
Matrix isolation FTIR spectroscopic and theoretical study of methyl lactateMethyl lactateConformational analysisMatrix isolationFTIR spectroscopyDFT(B3LYP) and MP2 calculationsMethyl lactate [CH(CH3)OHC(=O)OCH3] conformational space was investigated by extensive DFT/B3LYP/6-311++G(d,p) and MP2/6-31++G(d,p) calculations and matrix-isolation FTIR spectroscopy in argon and xenon matrices. From the seven different conformers predicted by the calculations, two forms (the most stable conformers yielded by the calculations: SsC and GskC, where the letters refer to the conformations assumed by the HOCC, OCC=O and O=COC dihedrals, respectively) were observed and characterized spectroscopically. Conformer interconversion pathways were also theoretically investigated. The low calculated barrier associated with the G'sk'C-->GskC conversion (~1 kJ mol-1) explains the absence of the third most stable form (G'sk'C) of methyl lactate in low-temperature matrices. Deposition of methyl lactate at different temperatures, together with the theoretical data, aided to the full assignment of the observed spectra.http://www.sciencedirect.com/science/article/B6THW-4CF189M-1/1/98d22c825128baf87e66cc4bb0cf7d802004info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleaplication/PDFhttp://hdl.handle.net/10316/5124http://hdl.handle.net/10316/5124https://doi.org/10.1016/j.vibspec.2004.03.004engVibrational Spectroscopy. 36:1 (2004) 79-88Borba, AnaGómez-Zavaglia, AndreaLapinski, LeszekFausto, 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:RCAAP2021-09-03T10:14:00Zoai:estudogeral.uc.pt:10316/5124Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:19.302997Repositório 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 |
Matrix isolation FTIR spectroscopic and theoretical study of methyl lactate |
title |
Matrix isolation FTIR spectroscopic and theoretical study of methyl lactate |
spellingShingle |
Matrix isolation FTIR spectroscopic and theoretical study of methyl lactate Borba, Ana Methyl lactate Conformational analysis Matrix isolation FTIR spectroscopy DFT(B3LYP) and MP2 calculations |
title_short |
Matrix isolation FTIR spectroscopic and theoretical study of methyl lactate |
title_full |
Matrix isolation FTIR spectroscopic and theoretical study of methyl lactate |
title_fullStr |
Matrix isolation FTIR spectroscopic and theoretical study of methyl lactate |
title_full_unstemmed |
Matrix isolation FTIR spectroscopic and theoretical study of methyl lactate |
title_sort |
Matrix isolation FTIR spectroscopic and theoretical study of methyl lactate |
author |
Borba, Ana |
author_facet |
Borba, Ana Gómez-Zavaglia, Andrea Lapinski, Leszek Fausto, R. |
author_role |
author |
author2 |
Gómez-Zavaglia, Andrea Lapinski, Leszek Fausto, R. |
author2_role |
author author author |
dc.contributor.author.fl_str_mv |
Borba, Ana Gómez-Zavaglia, Andrea Lapinski, Leszek Fausto, R. |
dc.subject.por.fl_str_mv |
Methyl lactate Conformational analysis Matrix isolation FTIR spectroscopy DFT(B3LYP) and MP2 calculations |
topic |
Methyl lactate Conformational analysis Matrix isolation FTIR spectroscopy DFT(B3LYP) and MP2 calculations |
description |
Methyl lactate [CH(CH3)OHC(=O)OCH3] conformational space was investigated by extensive DFT/B3LYP/6-311++G(d,p) and MP2/6-31++G(d,p) calculations and matrix-isolation FTIR spectroscopy in argon and xenon matrices. From the seven different conformers predicted by the calculations, two forms (the most stable conformers yielded by the calculations: SsC and GskC, where the letters refer to the conformations assumed by the HOCC, OCC=O and O=COC dihedrals, respectively) were observed and characterized spectroscopically. Conformer interconversion pathways were also theoretically investigated. The low calculated barrier associated with the G'sk'C-->GskC conversion (~1 kJ mol-1) explains the absence of the third most stable form (G'sk'C) of methyl lactate in low-temperature matrices. Deposition of methyl lactate at different temperatures, together with the theoretical data, aided to the full assignment of the observed spectra. |
publishDate |
2004 |
dc.date.none.fl_str_mv |
2004 |
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/10316/5124 http://hdl.handle.net/10316/5124 https://doi.org/10.1016/j.vibspec.2004.03.004 |
url |
http://hdl.handle.net/10316/5124 https://doi.org/10.1016/j.vibspec.2004.03.004 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Vibrational Spectroscopy. 36:1 (2004) 79-88 |
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_ |
1799133905221058560 |