摘要
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.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2010年第1期45-49,共5页
Journal of Atomic and Molecular Physics
基金
国家自然科学基金(50811140156)
四川师范大学科研创新团队基金(025156)
关键词
四苯基卟啉类化合物
电子光谱
三阶非线性光学性质
密度泛函理论
tetra-phenylporphyrine compounds, electronic spectra, third-order nonlinear optical property, density functional theory