卤素取代螺旋共轭化合物的电子光谱和二阶非线性光学性质的理论研究

Theoretical study on non-linear optical properties and electronic spectra of a series of halogen substituted spiroconjugated molecules

采用量子化学INDO/CI方法研究了卤素取代螺旋共轭化合物的电子光谱.在此基础上,用完全态求和公式(SOS)计算了各化合物的二阶非线性光学系数.通过比较发现在不同位置引入不同卤素,UV/Vis光谱特征峰有所改变,并保持了螺旋共轭化合物原有的高透明特性.左侧取代的化合物的二阶非线性光学系数增大,右侧取代的化合物的β值则减小.通过计算提供了一种新的提高二阶非线性光学系数的方法.

The electronic spectra of chalogon substitated spiroconjugated molecules have been studied using quantum chemical INDO/CI method.On the basis of it ,the second-order hyperpolarizability (β)of the study compounds were calculated by using sum over states(SOS) formula.The results shows that the maximal wavelength of compounds has been changed by introducing different halogen atom to different position,they also have high transparence as spiroconjugated compound.The new method that increased second-order hyperpolrizability was provided.