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运用密度泛函理论对7-吡啶吲哚可能存在的构型进行优化,计算异构体的几何构型、电子结构、前线分子轨道;应用含时密度泛函理论计算了异构体b,c和e的电子光谱性质以及溶剂效应对光谱性质的影响.结果表明,溶剂极性的增加使b的电子光谱蓝移,而c和e的电子光谱红移,且溶剂极性对最大吸收波长影响幅度较小.前线分子轨道分析,表明该类化合物的主要吸收光谱主要对应于分子中的HOMO→LUMO电子跃迁,且为π→π*跃迁.
The possible configuration of 7-pyridineindole was optimized by density functional theory, and the geometrical configuration, electronic structure and frontier molecular orbitals of isomers were calculated. The isomers b and c were calculated by using time-dependent density functional theory And e on the spectral properties were investigated.The results showed that the increase of solvent polarity led to the blue shift of the electron spectrum of b and the red shift of the electron spectra of c and e and the influence of solvent polarity on the maximum absorption wavelength The frontier molecular orbital analysis shows that the main absorption spectra of these compounds mainly correspond to the HOMO → LUMO electron transitions in the molecule and are π → π * transitions.