Study on charge transport properties of hexaazatriphenylene and its derivatives;
六氮杂苯并菲及其衍生物电荷传输性质的理论研究
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.