Using DFT method, Theoretical study was performed at B3LYP/6-311++G~(**) level to get the ground state geometries of the complexes and photodissociation fragments.

• 利用密度泛函理论,使用从头算方法,在B3LYP/6-311++G~(**)水平下,优化得到各个络合物的基态构型以及光解碎片的稳定结构。