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用TDDFT方法,计算了卟吩的吸收光谱,计算结果与实验较为一致。并使用同样的方法,计算和讨论几种卟啉衍生物的结构和电子吸收光谱。结果发现3种不同的化学修饰方法不仅能改变卟啉中心空穴的大小,而且对卟啉衍生物Q吸收带的影响也各有特点:m位上N原子的掺杂和氢化的方法都大大增加吸收光谱中Q带的吸收强度,而且m位上N原子的掺杂的方法使得2个Q带的极化带吸收峰发生蓝移;但是氢化法却使得Q_x极化带吸收峰蓝移,而Q_y极化带吸收峰红移。另外,O原子取代内环上的—NH的方法对Q带的位置和吸收强度的影响则几乎可以忽略。
The TDDFT method was used to calculate the absorption spectra of porphin. The calculated results are consistent with the experimental results. Using the same method, the structures and electron absorption spectra of several porphyrin derivatives were calculated and discussed. The results showed that three different chemical modification methods not only can change the hole size of porphyrin, but also have different effects on the Q band of porphyrin derivatives: the doping and hydrogenation of N atom in m-position are both greatly The absorption intensity of the Q band in the absorption spectrum is increased, and the doping of the N atom in the m position causes blue shift of the absorption bands of the two Q bands. However, the hydrogenation method shifts the absorption peak of the Q_x band to blue, The Q_y polarization band redshifts. In addition, the effect of O atom substitution for -NH on the inner ring on the Q band position and absorption intensity is almost negligible.