7-氮杂吲哚衍生物分子基态和激发态性质的理论研究

用从头算HF和密度泛函B3LYP方法对7-氮杂吲哚衍生物1,3-二(N-7-氮杂吲哚基)苯、1,3,5 三(N-7-氮杂吲哚基)苯和4,4′-二(N-7-氮杂吲哚基)联苯进行全优化, 计算分子的电离势IP和电子亲和势EA等相关能量, 并用ZINDO和TDDFT方法计算吸收光谱, 用CIS优化三种化合物分子的S1激发态结构, 并分析其能量与发射光谱的关系, 计算溶剂中分子的吸收和发射光谱, 并与实验结果对照. 计算结果表明, 从7-氮杂吲哚到上述三种衍生物依次愈来愈容易接受空穴, 吸收和发射光谱红移.

Theoretical Studies on the Ground State and Excited State of 7-Azaindole Derivatives

7-Azaindole derivatives: 1,3-di(N-7-azaindolyl)benzene(1), 1,3,5-tri(N-7-azaindolyl)benzene(2) and 4,4′-di(N-7-azaindolyl)biphenyl(3) were optimized with ab initio-HF and density functional theory-B3lyp and calculated IP, EA and other energies. Absorption spectra are obtained by using ZINDO and TDDFT. CIS method was used to calculate the S1 excited states of the three compounds and to analyze the relation ship between their energies and emission spectra; the absorption and emission spectra were calculated in solvent and compared with the experimental data. The results indicate that the abilities for accepting holes from 7-azaindole to the three derivatives upwards are strengthened in turn, and that absorption and emission spectra are red-shifted.