酞菁和四苯并卟吩金属络合物的电子结构与光谱

Study on Eletronic Structures and Spectra of Metal Phthalocyanine and Tetrabenzporphin Complexes

本文使用INDO/S方法计算了酞菁和四苯并卟吩的金属络合物MPc和MTBZP(M=Mg和Ni)的基态电子结构与低激发态跃迁电子光谱。基于分子轨道成分说明了络合物中成键。计算出低激发态电子跃迁Q带和B带与实验符合较好。

We have calculated electronic structures of ground states and spectra of lower excited state transitions for phthalocyanine and terabenzporphin complexes MPc and MTBZP(M=Mg and Ni). On the basis of MO's components the bondings in these complexes have been explained.The calculated values of lower energy transitions Q and B bands are in good aggreement with the experimental data.