Abstract
Trifluralin, a widely used herbicide, undergoes complex degradation processes, including dealkylation and reduction, in environmental systems. In this study, we investigate these processes through advanced quantum mechanical calculations and computational analysis, employing density functional theory (DFT) in Gaussian 09 software. The calculations were conducted at two levels: B3LYP/6-311++(d,p) and 6-311G. Our findings indicate that both dealkylation and reduction reactions require energy input and are endothermic processes. However, compared with dealkylation, reduction tends to occur more spontaneously and with lower energy requirements, suggesting that it is a faster process. Additionally, we observed significant molecular changes in trifluralin during reduction, indicating a preference for this pathway, especially in soil conditions where chemical catalysts may enhance the process. In conclusion, investigating herbicide degradation via quantum mechanics elucidates questions regarding herbicide breakdown pathways in the environment and aids in examining their fate and transport more comprehensively through the lens of physical chemistry.