A density functional theory and laser flash photolysis investigation of carbofuran photodegradation in aqueous medium
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 CO bond appears weaker than the CN bonds. Hence, it was predicted that the photodegradation of Carbofuran should occur with an initial homolytic dissociation of the CO 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.
► A density functional theory for Carbofuran permitted to assign the electronic transitions and interpret the dissociative behavior upon irradiation. ► The photodegradation of Carbofuran mainly involves an initial homolytic dissociation of the CO bond of the carbamate moiety. ► The Laser falsh photolysis experiments clearly indicate the formation of the phenoxyl radical derivative.
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 235, 1 May 2012, Pages 1–6