On the Low-Lying Excited States of sym-Triazine-Based Herbicides
Autor(a) principal: | |
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Data de Publicação: | 2005 |
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/10316/8288 https://doi.org/10.1002/cphc.200400349 |
Resumo: | We report a joint computational and luminescence study on the low-lying excited states of sym-triazines, namely, 1,3,5-triazine (1) and the ubiquitous herbicides atrazine [6-chloro-N2-ethyl-N4-isopropyl-1,3,5-triazine-2,4-diamine (2)] and ametryn [6-methylthio-N2-ethyl-N4-isopropyl-1,3,5-triazine-2,4-diamine (3)]. Geometrical structures, energetics, and transition and state properties of 1 and 2 were computed at the TD-DFT, CASSCF, and CASPT2 levels of theory. The fluorescence and phosphorescence emission spectra, lifetimes, and fluorescence quantum yields were measured for the three compounds, and from these, the energies of the lowest excited states and their corresponding radiative rates were determined. The predictions from CASPT2 calculations are in good agreement with the experimental results obtained from the luminescence studies and allow the interpretation of different absorption and emission features. |
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On the Low-Lying Excited States of sym-Triazine-Based HerbicidesWe report a joint computational and luminescence study on the low-lying excited states of sym-triazines, namely, 1,3,5-triazine (1) and the ubiquitous herbicides atrazine [6-chloro-N2-ethyl-N4-isopropyl-1,3,5-triazine-2,4-diamine (2)] and ametryn [6-methylthio-N2-ethyl-N4-isopropyl-1,3,5-triazine-2,4-diamine (3)]. Geometrical structures, energetics, and transition and state properties of 1 and 2 were computed at the TD-DFT, CASSCF, and CASPT2 levels of theory. The fluorescence and phosphorescence emission spectra, lifetimes, and fluorescence quantum yields were measured for the three compounds, and from these, the energies of the lowest excited states and their corresponding radiative rates were determined. The predictions from CASPT2 calculations are in good agreement with the experimental results obtained from the luminescence studies and allow the interpretation of different absorption and emission features.2005info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10316/8288http://hdl.handle.net/10316/8288https://doi.org/10.1002/cphc.200400349engChemPhysChem. 6:2 (2005) 306-314Oliva, Josep M.Azenha, M. Emilia D. G.Burrows, Hugh D.Coimbra, RitaMelo, J. Sérgio Seixas deL., Moisés CanleFernández, M. IsabelSantaballa, J. ArturoSerrano-Andrés, Luisinfo: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:RCAAP2021-10-21T09:28:40Zoai:estudogeral.uc.pt:10316/8288Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:48.036569Repositório 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 |
On the Low-Lying Excited States of sym-Triazine-Based Herbicides |
title |
On the Low-Lying Excited States of sym-Triazine-Based Herbicides |
spellingShingle |
On the Low-Lying Excited States of sym-Triazine-Based Herbicides Oliva, Josep M. |
title_short |
On the Low-Lying Excited States of sym-Triazine-Based Herbicides |
title_full |
On the Low-Lying Excited States of sym-Triazine-Based Herbicides |
title_fullStr |
On the Low-Lying Excited States of sym-Triazine-Based Herbicides |
title_full_unstemmed |
On the Low-Lying Excited States of sym-Triazine-Based Herbicides |
title_sort |
On the Low-Lying Excited States of sym-Triazine-Based Herbicides |
author |
Oliva, Josep M. |
author_facet |
Oliva, Josep M. Azenha, M. Emilia D. G. Burrows, Hugh D. Coimbra, Rita Melo, J. Sérgio Seixas de L., Moisés Canle Fernández, M. Isabel Santaballa, J. Arturo Serrano-Andrés, Luis |
author_role |
author |
author2 |
Azenha, M. Emilia D. G. Burrows, Hugh D. Coimbra, Rita Melo, J. Sérgio Seixas de L., Moisés Canle Fernández, M. Isabel Santaballa, J. Arturo Serrano-Andrés, Luis |
author2_role |
author author author author author author author author |
dc.contributor.author.fl_str_mv |
Oliva, Josep M. Azenha, M. Emilia D. G. Burrows, Hugh D. Coimbra, Rita Melo, J. Sérgio Seixas de L., Moisés Canle Fernández, M. Isabel Santaballa, J. Arturo Serrano-Andrés, Luis |
description |
We report a joint computational and luminescence study on the low-lying excited states of sym-triazines, namely, 1,3,5-triazine (1) and the ubiquitous herbicides atrazine [6-chloro-N2-ethyl-N4-isopropyl-1,3,5-triazine-2,4-diamine (2)] and ametryn [6-methylthio-N2-ethyl-N4-isopropyl-1,3,5-triazine-2,4-diamine (3)]. Geometrical structures, energetics, and transition and state properties of 1 and 2 were computed at the TD-DFT, CASSCF, and CASPT2 levels of theory. The fluorescence and phosphorescence emission spectra, lifetimes, and fluorescence quantum yields were measured for the three compounds, and from these, the energies of the lowest excited states and their corresponding radiative rates were determined. The predictions from CASPT2 calculations are in good agreement with the experimental results obtained from the luminescence studies and allow the interpretation of different absorption and emission features. |
publishDate |
2005 |
dc.date.none.fl_str_mv |
2005 |
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/10316/8288 http://hdl.handle.net/10316/8288 https://doi.org/10.1002/cphc.200400349 |
url |
http://hdl.handle.net/10316/8288 https://doi.org/10.1002/cphc.200400349 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
ChemPhysChem. 6:2 (2005) 306-314 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
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 |
institution |
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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