四苯基卟啉及其衍生物的结构与性质研究——Ⅱ.四苯基卟啉及其衍生物的光谱剖析

STUDIES ON STRUCTURE AND PROPERTIES OF TETRAPHENYLPORPHYRIN AND ITS DERIVATIVES——Ⅱ.Dissected spectra of tetraphenyl-porphyrin and its derivatives

用群论和Huckel分子轨道近似法处理了8个四苯基卟啉及其衍生物分子.根据八分子轨道模型和光谱选律选出相应于光谱跃迁的前线轨道能级差,求出各谱带的波长值,与实测值基本符合.讨论了取代基效应、亲电取代反应和这些化合物的酸碱软硬程度.

The molecular energy levels of the eight tetraphenylporphyrin and its derivatives were calculated by group theory and HMO method. According to the selection rules the calculated wavelengths of ab- sorption were obtained. The comparison of the calculated and observed wavelengths of absorptions shows only fair agreement with experiment. The effects of the substitution of variant group on the charge density, the electrophilic substitutive reaction and their HSAB were discussed.