四苯基卟啉及其系列衍生物电子光谱的INDO/CI研究

INDO/CI Studies on the Electronic Spectra of Tetraphenylporphyrine and Its Derivatives

运用ＭＮＤＯ计算和群论，优化得到了较满意的中位取代四苯基卟啉（Ｈ２ＴＰＰ）的分子构型。并结合ＩＮＤＯ／ＣＩ方法，对四苯基卟啉及其系列衍生物进行了电子结构的研究和电子光谱主要吸收带的指认。提出五分子轨道模型，揭示了卟啉类化合物电子光谱典型特征的内在原因，计算结果能与实验值较好符合。对卟啉系列衍生物的取代基效应进行了讨论，得到一些有益的结论。

MNDO calculations and group theory were carried out on tetraphenylporphyrine (TPP) to obtain its optimum molecular geometry.We employed an INDO/CI method to study the electronic structures of tetraphenylporphyrine and its derivatives and identify their main electonic absorption bands.Five orbital model was advanced to explain the typical characteristics of electronic spectra of H 2TPP and its derivatives.The calculated wavelengths were in good agreement with the experimental values.The effects of the substitution of variant group were discussed and some helpful conclusions were drawn.