Matrix isolation study of methyl propiolate in argon and nitrogen matrices

Bibliographic Details
Main Author: Lopes, Susy
Publication Date: 2020
Other Authors: Nikitin, Timur, Rui Fausto
Format: Article
Language: eng
Source: Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
Download full: https://hdl.handle.net/10316/91159
https://doi.org/10.1016/j.cplett.2020.137427
Summary: 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.
id RCAP_658f2cdf72dfc22eca145ca7c2a7cb1b
oai_identifier_str oai:estudogeral.uc.pt:10316/91159
network_acronym_str RCAP
network_name_str Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
repository_id_str https://opendoar.ac.uk/repository/7160
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/articlehttps://hdl.handle.net/10316/91159https://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:Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)instname:FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologiainstacron:RCAAP2022-05-25T06:12:42Zoai:estudogeral.uc.pt:10316/91159Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireinfo@rcaap.ptopendoar:https://opendoar.ac.uk/repository/71602025-05-29T05:39:25.352818Repositórios Científicos de Acesso Aberto de Portugal (RCAAP) - FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologiafalse
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 https://hdl.handle.net/10316/91159
https://hdl.handle.net/10316/91159
https://doi.org/10.1016/j.cplett.2020.137427
url https://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
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
instname:FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologia
instacron:RCAAP
instname_str FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologia
instacron_str RCAAP
institution RCAAP
reponame_str Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
collection Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
repository.name.fl_str_mv Repositórios Científicos de Acesso Aberto de Portugal (RCAAP) - FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologia
repository.mail.fl_str_mv info@rcaap.pt
_version_ 1833602427451867136

Similar Items