多环芳烃的前线轨道理论及降解预测应用

Frontier Orbital Theory of Polycyclic Aromatic Hydrocarbons and its Application on Degradation Prediction

多环芳烃是一个全球性的污染物,存在于许多环境介质中。本文详细介绍了前线轨道理论及其对多环芳烃的应用,并综述了国外对多环芳烃使用前线轨道理论计算并预测降解反应方向和产物的研究,同时,对未来多环芳烃的理论研究进行了展望。

Polycyclic Aromatic Hydrocarbons are global pollutants, existing in multiple environmental medium. This study focuses on Frontier Orbital Theory and its definition and application on Polycyclic Aromatic Hydrocarbons. Several studies using Frontier Orbital Theory to predict the degradation of some PAHs and its intermediates have been discussed and future improvements of theoretical studies of PAHs were proposed.