基于量子化学理论研究氯代阻燃剂得克隆的降解路径

Study on Degradation Pathway of Chlorinated Flame Retardants Dechlorane Plus Based on Quantum Chemistry Theory

以零价金属Al和石英砂(SiO_2)为添加剂,采用机械化学法及基于密度泛函理论的量子化学方法,计算阻燃剂得克隆结构中所有的C—Cl键的键级和解离能,推测其可能脱Cl的位置,并将其降解,得到了得克隆降解的主要路径.

Based on the method of mechanochemistry and density functional theory （DFT）, we calculated the bond order and dissociation energy of all the C--C1 bonds in the structure of dechlorane plus （DP） with A1 and quartz sand as additives. We speculated the possible dechlorination position, and gave the main degradation pathway of DP.