Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/8288
DC Field | Value | Language |
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dc.contributor.author | Oliva, Josep M. | - |
dc.contributor.author | Azenha, M. Emilia D. G. | - |
dc.contributor.author | Burrows, Hugh D. | - |
dc.contributor.author | Coimbra, Rita | - |
dc.contributor.author | Melo, J. Sérgio Seixas de | - |
dc.contributor.author | L., Moisés Canle | - |
dc.contributor.author | Fernández, M. Isabel | - |
dc.contributor.author | Santaballa, J. Arturo | - |
dc.contributor.author | Serrano-Andrés, Luis | - |
dc.date.accessioned | 2009-02-09T14:32:05Z | - |
dc.date.available | 2009-02-09T14:32:05Z | - |
dc.date.issued | 2005 | en_US |
dc.identifier.citation | ChemPhysChem. 6:2 (2005) 306-314 | en_US |
dc.identifier.uri | https://hdl.handle.net/10316/8288 | - |
dc.description.abstract | 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. | en_US |
dc.language.iso | eng | eng |
dc.rights | openAccess | eng |
dc.title | On the Low-Lying Excited States of sym-Triazine-Based Herbicides | en_US |
dc.type | article | en_US |
dc.identifier.doi | 10.1002/cphc.200400349 | en_US |
uc.controloAutoridade | Sim | - |
item.fulltext | Com Texto completo | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.grantfulltext | open | - |
item.languageiso639-1 | en | - |
item.openairetype | article | - |
item.cerifentitytype | Publications | - |
crisitem.author.dept | Faculty of Sciences and Technology | - |
crisitem.author.parentdept | University of Coimbra | - |
crisitem.author.researchunit | CQC - Coimbra Chemistry Centre | - |
crisitem.author.researchunit | CQC - Coimbra Chemistry Centre | - |
crisitem.author.researchunit | CQC - Coimbra Chemistry Centre | - |
crisitem.author.parentresearchunit | Faculty of Sciences and Technology | - |
crisitem.author.parentresearchunit | Faculty of Sciences and Technology | - |
crisitem.author.parentresearchunit | Faculty of Sciences and Technology | - |
crisitem.author.orcid | 0000-0002-9495-2592 | - |
crisitem.author.orcid | 0000-0003-3127-2298 | - |
crisitem.author.orcid | 0000-0001-9708-5079 | - |
crisitem.author.orcid | 0000-0003-0593-8009 | - |
Appears in Collections: | FCTUC Química - Artigos em Revistas Internacionais |
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