以含时密度泛函方法(TDDFT)结合LSDA/6-31G~*方法计算二氢卟吩e_6和二氢卟吩e_6-C_7单甲酯衍生物的电子光谱,研究二氢卟吩母环δ位碳上取代基对电子光谱的影响。结果表明在二氢卟吩母环δ位碳上引入4种取代基团(—NH_2、—CH=CH_2、—CHO、—NO_2)后,衍生物的λ_(max)均有较大程度的红移,δ位取代基各原子的净电荷之和Q_R与λ_(max)呈高度负相关,且取代基团所带的负电荷越大,红移越显著。 The electronic spectra of chlorin e_6 and chloromethyl e_6-C_7 monomethyl ester derivatives were calculated by time-dependent density functional method (TDDFT) combined with LSDA / 6-31G ~ * method. Effect of Carbon Substituents on Electronic Spectrum. The results showed that after the introduction of four kinds of substituent groups (-NH_2, -CH = CH_2, -CHO, -NO_2) on the δ carbon of the main ring of the porphine, the λ max of the derivatives all have a greater degree of red The sum of the net charge Q_R and λ_ (max) of the atom with δ substituent shifted highly negatively, and the more the negative charge brought by the substituent, the more significant redshift.