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

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.含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.

Theoretical Studies on electronic absorption spectra and third-order nonlinear optical property of Tetraphenylporphyrine

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.