萘的六氮取代衍生物电子结构和非线性光学性质

Electronic structure and non-linear optical property of naphthalene substituted with six nitrogen atoms

在量子化学半经验PM3方法优化几何结构的基础上,采用FF/PM3方法,讨论了萘的六氮取代物及其对位被推、拉电子基团取代衍生物电子结构和非线性光学性质的变化.用NDDO方法计算体系的电子光谱,探讨了分子电子结构对电子光谱及非线性光学性质影响的微观本质.

PM3 semi-empirical method was used to study the structures and electronic proparties of naphthalene derivatives,which substituted by with six nitrogen atoms and donor-acceptor electronic group.On the basis of geometry,non-linear optical properties of have been studied using quantum chemical FF/PM3 method.The electronic spectra of these compounds were also calculated by using NDDO method.The micro mechanism of the influence of the molecular electronic structure on electronic spectra and non-linear optical property was discussed.