Molecule and molecular ion structures optimization and frequency calculation of triphenylene, hexaazatriphenylene, and their derivatives have been carried out at of B3LYP/6-31G** level, and their most stable configurations were obtained.
本文在B3LYP/6-31G**水平对苯并菲及其氟基,羟基,烷氧基,巯基,甲硫基取代苯并菲分子与分子离子和六氮杂苯并菲及其氟基,羟基,烷氧基,巯基,甲硫基取代的六氮杂苯并菲分子与分子离子进行结构优化和频率计算,得到稳定构型。
