四苯基卟啉类化合物电子光谱和三阶非线性光学性质的理论研究

Theoretical studies on electronic absorption spectra and third-order nonlinear optical property of tetraphenylporphyrine

在B3LYP／6—31＋G＋水平计算四个5，10，15，20-四苯基卟啉类化合物的电子光谱和三阶非线性光学性质．结果表明，电子的最大吸收波长在580nm左右，属于可见光区，源于卟啉内HOMO到LUMO的π→π＊的电子跃迁．供电子基团的引入将增加电子云密度，致使三阶非线性光学性质增大．吸电子基的引入使卟啉环上的电子云密度减小，导致三阶非线性光学性质减小．合双键或三键的吸电子基团使电子云密度增大，致使三阶非线性光学性质增大．

The electronic spectra and the third-order optical nonlinearity properties of four tetra- phenylporphyrine compounds were calculated at B3LYP/6-31＋G＊level. The results showed that the maximal absorption wavelength was obtained at around 580 nm, belonging to the visible light district with electronic transition from π（HOMO） to π ＊（LUMO） transition. The introduction of the electron-donor substituting groups increase electronic cloud density and the third-order nonlinear optical property, and the electron-acceptor substituting groups can decrease electronic cloud density and the third-order nonlinear optical property. The electron-acceptor substituting groups with double or three bonds can also increase electronic cloud density and the third-order nonlinear optical property.