A Density Functional Theory and Laser Flash Photolysis Investigation of Carbofuran Photodegradation in Aqueous Medium
Format of Original
6 p.; 24 cm
Journal of Photochemistry and Photobiology A: Chemistry
Original Item ID
doi: 10.1016/j.jphotochem.2012.02.018; Shelves: QD 701 .J68 pt. A 2012 v. 235, Memorial Periodicals
Density functional theory (DFT) approach was used to study the photodegradation of Carbofuran in aqueous medium. This computational method enables us to assign the electronic transitions and interpret the dissociative behavior upon irradiation based on a thermodynamical analysis of the bond dissociation energies (BDE) of Carbofuran. According to these calculations, phenoxy C---O bond appears weaker than the C---N bonds. Hence, it was predicted that the photodegradation of Carbofuran should occur with an initial homolytic dissociation of the C---O bond of the carbamate moiety. Laser Flash Photolysis (LFP) results clearly indicate the formation of the phenoxyl radical, which support the outcome of this theoretical approach.