Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/8288
Title: On the Low-Lying Excited States of sym-Triazine-Based Herbicides
Authors: 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 
Issue Date: 2005
Citation: ChemPhysChem. 6:2 (2005) 306-314
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.
URI: http://hdl.handle.net/10316/8288
DOI: 10.1002/cphc.200400349
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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