Matrix-Isolation Infrared and Theoretical Studies of the Glycine Conformers
Autor(a) principal: | |
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Data de Publicação: | 1998 |
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/10316/17732 https://doi.org/10.1021/jp973397a |
Resumo: | The IR spectra of nonionized glycine and its deuterated derivatives isolated in the low-temperature argon matrices have been measured, and for the first time the infrared spectral characteristics of the three most stable conformers have been determined and assigned. Correlated level ab initio and density functional theory (DFT) calculations of IR frequencies and intensities with extended basis sets were performed and their results were employed to separate the bands of the glycine conformers in the experimental spectra and to assist the assignment. The intramolecular interconversion, conformer III conformer I, which is observed in the matrices at temperatures higher than 13 K, was found to cause a significant decrease of the band intensities of conformer III in the spectra. This phenomenon was used to distinguish the vibrational bands of this conformer from the bands of the other conformers. The reliability of the Møller−Plesset second-order perturbation theory (MP2) method and the DFT method with the three-parameter density functional, Becke3LYP, in the prediction of the IR spectra of the nonionized glycine conformers was examined. We found that the DFT/Becke3LYP method with aug-cc-pVDZ basis set yields vibrational frequencies of the glycine conformers very similar to the MP2 results. Both DFT and MP2 results are in the excellent agreement with the experimental data |
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Matrix-Isolation Infrared and Theoretical Studies of the Glycine ConformersThe IR spectra of nonionized glycine and its deuterated derivatives isolated in the low-temperature argon matrices have been measured, and for the first time the infrared spectral characteristics of the three most stable conformers have been determined and assigned. Correlated level ab initio and density functional theory (DFT) calculations of IR frequencies and intensities with extended basis sets were performed and their results were employed to separate the bands of the glycine conformers in the experimental spectra and to assist the assignment. The intramolecular interconversion, conformer III conformer I, which is observed in the matrices at temperatures higher than 13 K, was found to cause a significant decrease of the band intensities of conformer III in the spectra. This phenomenon was used to distinguish the vibrational bands of this conformer from the bands of the other conformers. The reliability of the Møller−Plesset second-order perturbation theory (MP2) method and the DFT method with the three-parameter density functional, Becke3LYP, in the prediction of the IR spectra of the nonionized glycine conformers was examined. We found that the DFT/Becke3LYP method with aug-cc-pVDZ basis set yields vibrational frequencies of the glycine conformers very similar to the MP2 results. Both DFT and MP2 results are in the excellent agreement with the experimental dataAmerican Chemical Society1998-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10316/17732http://hdl.handle.net/10316/17732https://doi.org/10.1021/jp973397aengStepanian, S. G.Reva, I. D.Radchenko, E. D.Rosado, M. T .S.Duarte, M. L. T. S.Fausto, R.Adamowicz, L.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:RCAAP2021-11-02T12:17:32Zoai:estudogeral.uc.pt:10316/17732Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:43.499542Repositório 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 Infrared and Theoretical Studies of the Glycine Conformers |
title |
Matrix-Isolation Infrared and Theoretical Studies of the Glycine Conformers |
spellingShingle |
Matrix-Isolation Infrared and Theoretical Studies of the Glycine Conformers Stepanian, S. G. |
title_short |
Matrix-Isolation Infrared and Theoretical Studies of the Glycine Conformers |
title_full |
Matrix-Isolation Infrared and Theoretical Studies of the Glycine Conformers |
title_fullStr |
Matrix-Isolation Infrared and Theoretical Studies of the Glycine Conformers |
title_full_unstemmed |
Matrix-Isolation Infrared and Theoretical Studies of the Glycine Conformers |
title_sort |
Matrix-Isolation Infrared and Theoretical Studies of the Glycine Conformers |
author |
Stepanian, S. G. |
author_facet |
Stepanian, S. G. Reva, I. D. Radchenko, E. D. Rosado, M. T .S. Duarte, M. L. T. S. Fausto, R. Adamowicz, L. |
author_role |
author |
author2 |
Reva, I. D. Radchenko, E. D. Rosado, M. T .S. Duarte, M. L. T. S. Fausto, R. Adamowicz, L. |
author2_role |
author author author author author author |
dc.contributor.author.fl_str_mv |
Stepanian, S. G. Reva, I. D. Radchenko, E. D. Rosado, M. T .S. Duarte, M. L. T. S. Fausto, R. Adamowicz, L. |
description |
The IR spectra of nonionized glycine and its deuterated derivatives isolated in the low-temperature argon matrices have been measured, and for the first time the infrared spectral characteristics of the three most stable conformers have been determined and assigned. Correlated level ab initio and density functional theory (DFT) calculations of IR frequencies and intensities with extended basis sets were performed and their results were employed to separate the bands of the glycine conformers in the experimental spectra and to assist the assignment. The intramolecular interconversion, conformer III conformer I, which is observed in the matrices at temperatures higher than 13 K, was found to cause a significant decrease of the band intensities of conformer III in the spectra. This phenomenon was used to distinguish the vibrational bands of this conformer from the bands of the other conformers. The reliability of the Møller−Plesset second-order perturbation theory (MP2) method and the DFT method with the three-parameter density functional, Becke3LYP, in the prediction of the IR spectra of the nonionized glycine conformers was examined. We found that the DFT/Becke3LYP method with aug-cc-pVDZ basis set yields vibrational frequencies of the glycine conformers very similar to the MP2 results. Both DFT and MP2 results are in the excellent agreement with the experimental data |
publishDate |
1998 |
dc.date.none.fl_str_mv |
1998-01 |
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/10316/17732 http://hdl.handle.net/10316/17732 https://doi.org/10.1021/jp973397a |
url |
http://hdl.handle.net/10316/17732 https://doi.org/10.1021/jp973397a |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.publisher.none.fl_str_mv |
American Chemical Society |
publisher.none.fl_str_mv |
American Chemical Society |
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 |
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Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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RCAAP |
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RCAAP |
reponame_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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1799133907879198720 |