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Matrix isolation study of methyl propiolate in argon and nitrogen matrices

Detalhes bibliográficos
Autor(a) principal: Lopes, Susy
Data de Publicação: 2020
Outros Autores: Nikitin, Timur, Rui Fausto
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10316/91159
https://doi.org/10.1016/j.cplett.2020.137427
Resumo: Methyl propiolate (HCtriple bondCCOOCH3, MP) isolated in argon and nitrogen matrices was experimentally studied by infrared spectroscopy and by quantum chemical calculations. The calculations, carried out at the DFT(B3LYP) and MP2 levels of theory, predict the existence of two conformers with a planar skeleton. In situ broadband UV light (λ > 200 nm) irradiation of matrix-isolated MP led to the production of new bands ascribed to conformer II testifying the occurrence of the I →II photoisomerization. No other photochemical processes were observed. Assignment of the IR spectra of both conformers is presented, considerably extending the vibrational information available for this molecule hitherto.
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spelling Matrix isolation study of methyl propiolate in argon and nitrogen matricesMethyl propiolatePhotoinduced conformational changeMatrix isolationIR spectraMethyl propiolate (HCtriple bondCCOOCH3, MP) isolated in argon and nitrogen matrices was experimentally studied by infrared spectroscopy and by quantum chemical calculations. The calculations, carried out at the DFT(B3LYP) and MP2 levels of theory, predict the existence of two conformers with a planar skeleton. In situ broadband UV light (λ > 200 nm) irradiation of matrix-isolated MP led to the production of new bands ascribed to conformer II testifying the occurrence of the I →II photoisomerization. No other photochemical processes were observed. Assignment of the IR spectra of both conformers is presented, considerably extending the vibrational information available for this molecule hitherto.Elsevier2020-06-16info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10316/91159http://hdl.handle.net/10316/91159https://doi.org/10.1016/j.cplett.2020.137427eng00092614https://www.sciencedirect.com/science/article/abs/pii/S0009261420303420?via%3DihubLopes, SusyNikitin, TimurRui Faustoinfo: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:RCAAP2022-05-25T06:12:42Zoai:estudogeral.uc.pt:10316/91159Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:11:06.201067Repositório 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 study of methyl propiolate in argon and nitrogen matrices
title Matrix isolation study of methyl propiolate in argon and nitrogen matrices
spellingShingle Matrix isolation study of methyl propiolate in argon and nitrogen matrices
Lopes, Susy
Methyl propiolate
Photoinduced conformational change
Matrix isolation
IR spectra
title_short Matrix isolation study of methyl propiolate in argon and nitrogen matrices
title_full Matrix isolation study of methyl propiolate in argon and nitrogen matrices
title_fullStr Matrix isolation study of methyl propiolate in argon and nitrogen matrices
title_full_unstemmed Matrix isolation study of methyl propiolate in argon and nitrogen matrices
title_sort Matrix isolation study of methyl propiolate in argon and nitrogen matrices
author Lopes, Susy
author_facet Lopes, Susy
Nikitin, Timur
Rui Fausto
author_role author
author2 Nikitin, Timur
Rui Fausto
author2_role author
author
dc.contributor.author.fl_str_mv Lopes, Susy
Nikitin, Timur
Rui Fausto
dc.subject.por.fl_str_mv Methyl propiolate
Photoinduced conformational change
Matrix isolation
IR spectra
topic Methyl propiolate
Photoinduced conformational change
Matrix isolation
IR spectra
description Methyl propiolate (HCtriple bondCCOOCH3, MP) isolated in argon and nitrogen matrices was experimentally studied by infrared spectroscopy and by quantum chemical calculations. The calculations, carried out at the DFT(B3LYP) and MP2 levels of theory, predict the existence of two conformers with a planar skeleton. In situ broadband UV light (λ > 200 nm) irradiation of matrix-isolated MP led to the production of new bands ascribed to conformer II testifying the occurrence of the I →II photoisomerization. No other photochemical processes were observed. Assignment of the IR spectra of both conformers is presented, considerably extending the vibrational information available for this molecule hitherto.
publishDate 2020
dc.date.none.fl_str_mv 2020-06-16
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/10316/91159
http://hdl.handle.net/10316/91159
https://doi.org/10.1016/j.cplett.2020.137427
url http://hdl.handle.net/10316/91159
https://doi.org/10.1016/j.cplett.2020.137427
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 00092614
https://www.sciencedirect.com/science/article/abs/pii/S0009261420303420?via%3Dihub
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
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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
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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
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