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The photodegradation mechanism of fenvalerate in water has been investigated by density functional theory(DFT).The geometries of reactants,transition states,intermediates and products are optimized at the B3LYP/6-31G* level.The calculated results indicate that the reaction process mainly includes the nucleophilic attack and the substitution reaction by hydroxyl radical to the carbonyl group.By vibrational frequency analysis and intrinsic reaction coordinate(IRC) method,the transition state and its reaction pathway are confirmed.Moreover,the changes of natural population analysis(NPA),calculated using the Natural bond orbital(NBO) method,are analyzed along with the degradation reaction which can explain the variation of chemical bonds.Additionally,the solvent effect is also investigated and the results show that the reaction preferably takes place in water.
The photodegradation mechanism of fenvalerate in water has been investigated by density functional theory (DFT). The geometries of reactants, transition states, intermediates and products are optimized at the B3LYP / 6-31G * level. Calculated results indicate that the reaction process mainly includes the nucleophilic attack and the substitution reaction by hydroxyl radical to the carbonyl group. By vibrational frequency analysis and intrinsic reaction coordinate (IRC) method, the transition state and its reaction pathway are confirmed. Moreover, the changes of natural population analysis (NPA) , calculated using the Natural bond orbital (NBO) method, are analyzed along with the degradation reaction which can explain the variation of chemical bonds. Additionally, the solvent effect is also investigated and the results show that the reaction preferably takes place in water.