Electronic State Spectroscopy of Nitromethane and Nitroethane
| Autor(a) principal: | |
|---|---|
| Data de Publicação: | 2023 |
| 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/10362/149151 |
Resumo: | Funding Information: L.V.S.D., A.S.B., and M.H.F.B. acknowledge support from the Brazilian agencies Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) and from Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq). L.V.S.D., A.S.B., and M.H.F.B. also acknowledge Prof. Carlos de Carvalho for computational support at LFTC-DFis-UFPR and at LCPAD-UFPR. This contribution is also based upon work from the COST Action CA18212-Molecular Dynamics in the GAS phase (MD-GAS), supported by COST (European Cooperation in Science and Technology). Publisher Copyright: © 2023 The Authors. Published by American Chemical Society. |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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7160 |
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Electronic State Spectroscopy of Nitromethane and NitroethaneMoleculesDegrees of freedom (mechanics)Density functional theoryPhotolysisPotential energyQuantum chemistryRydberg characteRydbergPhysical and Theoretical ChemistryFunding Information: L.V.S.D., A.S.B., and M.H.F.B. acknowledge support from the Brazilian agencies Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) and from Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq). L.V.S.D., A.S.B., and M.H.F.B. also acknowledge Prof. Carlos de Carvalho for computational support at LFTC-DFis-UFPR and at LCPAD-UFPR. This contribution is also based upon work from the COST Action CA18212-Molecular Dynamics in the GAS phase (MD-GAS), supported by COST (European Cooperation in Science and Technology). Publisher Copyright: © 2023 The Authors. Published by American Chemical Society.High-resolution photoabsorption cross-sections in the 3.7-10.8 eV energy range are reinvestigated for nitromethane (CH3NO2), while for nitroethane (C2H5NO2), they are reported for the first time. New absorption features are observed for both molecules which have been assigned to vibronic excitations of valence, Rydberg, and mixed valence-Rydberg characters. In comparison with nitromethane, nitroethane shows mainly broad absorption bands with diffuse structures, which can be interpreted as a result of the side-chain effect contributing to an increased number of internal degrees of freedom. New theoretical quantum chemical calculations performed at the time-dependent density functional theory (TD-DFT) level were used to qualitatively help interpret the recorded photoabsorption spectra. From the photoabsorption cross-sections, photolysis lifetimes in the terrestrial atmosphere have been obtained for both compounds. Relevant internal conversion from Rydberg to valence character is noted for both molecules, while the nuclear dynamics of CH3NO2 and C2H5NO2 along the C-N reaction coordinate have been evaluated through potential energy curves at the TD-DFT level of theory, showing that the pre-dissociative character is more prevalent in nitromethane than in nitroethane.DF – Departamento de FísicaCeFITec – Centro de Física e Investigação TecnológicaRUNDalagnol, Luiz V. S.Bettega, Márcio H. F.Jones, Nykola C.Hoffmann, Søren V.Souza Barbosa, AlessandraLimão-Vieira, Paulo2023-02-13T22:19:45Z2023-02-162023-02-16T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article13application/pdfhttp://hdl.handle.net/10362/149151eng1089-5639PURE: 53097233https://doi.org/10.1021/acs.jpca.2c08023info: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:RCAAP2024-03-11T05:30:55Zoai:run.unl.pt:10362/149151Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T03:53:37.841622Repositório 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 |
Electronic State Spectroscopy of Nitromethane and Nitroethane |
| title |
Electronic State Spectroscopy of Nitromethane and Nitroethane |
| spellingShingle |
Electronic State Spectroscopy of Nitromethane and Nitroethane Dalagnol, Luiz V. S. Molecules Degrees of freedom (mechanics) Density functional theory Photolysis Potential energy Quantum chemistry Rydberg characte Rydberg Physical and Theoretical Chemistry |
| title_short |
Electronic State Spectroscopy of Nitromethane and Nitroethane |
| title_full |
Electronic State Spectroscopy of Nitromethane and Nitroethane |
| title_fullStr |
Electronic State Spectroscopy of Nitromethane and Nitroethane |
| title_full_unstemmed |
Electronic State Spectroscopy of Nitromethane and Nitroethane |
| title_sort |
Electronic State Spectroscopy of Nitromethane and Nitroethane |
| author |
Dalagnol, Luiz V. S. |
| author_facet |
Dalagnol, Luiz V. S. Bettega, Márcio H. F. Jones, Nykola C. Hoffmann, Søren V. Souza Barbosa, Alessandra Limão-Vieira, Paulo |
| author_role |
author |
| author2 |
Bettega, Márcio H. F. Jones, Nykola C. Hoffmann, Søren V. Souza Barbosa, Alessandra Limão-Vieira, Paulo |
| author2_role |
author author author author author |
| dc.contributor.none.fl_str_mv |
DF – Departamento de Física CeFITec – Centro de Física e Investigação Tecnológica RUN |
| dc.contributor.author.fl_str_mv |
Dalagnol, Luiz V. S. Bettega, Márcio H. F. Jones, Nykola C. Hoffmann, Søren V. Souza Barbosa, Alessandra Limão-Vieira, Paulo |
| dc.subject.por.fl_str_mv |
Molecules Degrees of freedom (mechanics) Density functional theory Photolysis Potential energy Quantum chemistry Rydberg characte Rydberg Physical and Theoretical Chemistry |
| topic |
Molecules Degrees of freedom (mechanics) Density functional theory Photolysis Potential energy Quantum chemistry Rydberg characte Rydberg Physical and Theoretical Chemistry |
| description |
Funding Information: L.V.S.D., A.S.B., and M.H.F.B. acknowledge support from the Brazilian agencies Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) and from Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq). L.V.S.D., A.S.B., and M.H.F.B. also acknowledge Prof. Carlos de Carvalho for computational support at LFTC-DFis-UFPR and at LCPAD-UFPR. This contribution is also based upon work from the COST Action CA18212-Molecular Dynamics in the GAS phase (MD-GAS), supported by COST (European Cooperation in Science and Technology). Publisher Copyright: © 2023 The Authors. Published by American Chemical Society. |
| publishDate |
2023 |
| dc.date.none.fl_str_mv |
2023-02-13T22:19:45Z 2023-02-16 2023-02-16T00:00:00Z |
| dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
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info:eu-repo/semantics/article |
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article |
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publishedVersion |
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http://hdl.handle.net/10362/149151 |
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http://hdl.handle.net/10362/149151 |
| dc.language.iso.fl_str_mv |
eng |
| language |
eng |
| dc.relation.none.fl_str_mv |
1089-5639 PURE: 53097233 https://doi.org/10.1021/acs.jpca.2c08023 |
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info:eu-repo/semantics/openAccess |
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openAccess |
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13 application/pdf |
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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 |
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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) |
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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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