基于量子化学理论研究氯代阻燃剂得克隆的降解路径

摘要

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—Cl bonds in the structure of dechlorane plus (DP)with Al and quartz sand as additives.We speculated the possible dechlorination position, and gave the main degradation pathway of DP.