Infrared spectra of methyl isocyanate isolated in Ar, Xe and N2 matrices

Bibliographic Details
Main Author: Reva, Igor
Publication Date: 2010
Other Authors: Lapinski, Leszek, Fausto, Rui
Format: Article
Language: eng
Source: Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
Download full: https://hdl.handle.net/10316/18073
https://doi.org/10.1016/j.molstruc.2010.03.081
Summary: The infrared spectra of methyl isocyanate monomer isolated in cryogenic argon, xenon and nitrogen matrices were studied. Interpretation of the experimental results was supported by harmonic and anharmonic calculations carried out at the DFT, MP2 and CCSD levels of approximation. Spectral indicators of the molecule structural flexibility were examined, the most striking of these being the multiplet structure of the most intense infrared band due to the antisymmetric stretching vibration of the NCO group. The observed quadruplet, spanning over the frequency range of nearly 100 cm−1, between 2350 and 2250 cm−1, was interpreted in terms of coupling with the low frequency torsion of the methyl group.
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spelling Infrared spectra of methyl isocyanate isolated in Ar, Xe and N2 matricesThe infrared spectra of methyl isocyanate monomer isolated in cryogenic argon, xenon and nitrogen matrices were studied. Interpretation of the experimental results was supported by harmonic and anharmonic calculations carried out at the DFT, MP2 and CCSD levels of approximation. Spectral indicators of the molecule structural flexibility were examined, the most striking of these being the multiplet structure of the most intense infrared band due to the antisymmetric stretching vibration of the NCO group. The observed quadruplet, spanning over the frequency range of nearly 100 cm−1, between 2350 and 2250 cm−1, was interpreted in terms of coupling with the low frequency torsion of the methyl group.Elsevier2010-07info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttps://hdl.handle.net/10316/18073https://hdl.handle.net/10316/18073https://doi.org/10.1016/j.molstruc.2010.03.081engReva, IgorLapinski, LeszekFausto, Ruiinfo: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:RCAAP2020-02-11T18:17:43Zoai:estudogeral.uc.pt:10316/18073Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireinfo@rcaap.ptopendoar:https://opendoar.ac.uk/repository/71602025-05-29T05:24:25.359802Repositórios 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 Infrared spectra of methyl isocyanate isolated in Ar, Xe and N2 matrices
title Infrared spectra of methyl isocyanate isolated in Ar, Xe and N2 matrices
spellingShingle Infrared spectra of methyl isocyanate isolated in Ar, Xe and N2 matrices
Reva, Igor
title_short Infrared spectra of methyl isocyanate isolated in Ar, Xe and N2 matrices
title_full Infrared spectra of methyl isocyanate isolated in Ar, Xe and N2 matrices
title_fullStr Infrared spectra of methyl isocyanate isolated in Ar, Xe and N2 matrices
title_full_unstemmed Infrared spectra of methyl isocyanate isolated in Ar, Xe and N2 matrices
title_sort Infrared spectra of methyl isocyanate isolated in Ar, Xe and N2 matrices
author Reva, Igor
author_facet Reva, Igor
Lapinski, Leszek
Fausto, Rui
author_role author
author2 Lapinski, Leszek
Fausto, Rui
author2_role author
author
dc.contributor.author.fl_str_mv Reva, Igor
Lapinski, Leszek
Fausto, Rui
description The infrared spectra of methyl isocyanate monomer isolated in cryogenic argon, xenon and nitrogen matrices were studied. Interpretation of the experimental results was supported by harmonic and anharmonic calculations carried out at the DFT, MP2 and CCSD levels of approximation. Spectral indicators of the molecule structural flexibility were examined, the most striking of these being the multiplet structure of the most intense infrared band due to the antisymmetric stretching vibration of the NCO group. The observed quadruplet, spanning over the frequency range of nearly 100 cm−1, between 2350 and 2250 cm−1, was interpreted in terms of coupling with the low frequency torsion of the methyl group.
publishDate 2010
dc.date.none.fl_str_mv 2010-07
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/10316/18073
https://hdl.handle.net/10316/18073
https://doi.org/10.1016/j.molstruc.2010.03.081
url https://hdl.handle.net/10316/18073
https://doi.org/10.1016/j.molstruc.2010.03.081
dc.language.iso.fl_str_mv eng
language eng
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:Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
instname:FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologia
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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
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