含1,3-方酸苯螺旋共轭分子的设计及其电子光谱和非线性光学性质的理论研究

The Theory Study of Molecule Design, Electronic Spectrum and Nonlinear Optical Property about Benzenespiro-conjugated Molecules Inserted by 1,3-Squaric Acid

以量子化学半经验方法 PM3优化构型为基础 ,利用 INDO/ CI方法研究了嵌入 1 ,3-方酸的苯螺旋共轭分子的电子光谱 ,同时利用 INDO/ CI-SOS程序计算了它们的二阶非线性光学系数 βijk和 βμ 值 ,从而探索分子结构与电子光谱及非线性光学性质的关系 .理论计算结果表明 :在苯螺旋共轭分子中适当地嵌入方酸后 ,其二阶非线性光学系数增大 .与苯螺旋共轭分子和 1 ,3-方酸的比较表明 ,方酸环处于左端的体系有很好的二阶非线性光学性质 。

On the basis of geometry optimized by quantum chemical PM3 method, electronic spectrum of 1,3 squaric acid tumbled in benzene spiro conjugated molecules was discussed by INDO/CI method. The second order optical susceptibilities β ijk and β μ of benzene spiro conjugated molecules tumbled with 1,3 squaric acid were calculated by INDO/CI SOS program. Theoretical calculation shouled that 1,3 squaric acid was tumbled in benzene spiro conjugated molecules properly that made its second order optical susceptibilities increase. Compared with benzene spiro conjugated molecule and 1,3 squaric acid, squaric acid that was tumbled in left bears better nonlinear optical property and possibly becomes a nice optical material.