苯衍生物分子晶体的倍频效应规律的探讨

本文从理论上计算了18种苯衍生物分子的偶极矩,同时预测了它们的晶体倍频性能的高低。合成了这些分子晶体,并测定了它们的倍频性能和分子偶极矩。结果表明,理论预测倍频性能的高低与实验测量值是吻合的,从而为作者提出的适用于同分异构有机晶体的“倍频效应——偶极矩”规律提供了又一论证;同时筛选出4种可能成为良好倍频材料的苯衍生物,其中3-MNA和3-BNA的倍频效应分别为ADP的7倍和2倍。

Investigation of regularity of frequency doubling effect in benzene derivative molecular crystals

The dipole moments of eighteen benzene derivative molecules were calculated theoretically, and the frequency doubling properties of their crystals were predicted. These molecular crystals have been synthesized and their frequency doubling effects and molecular dipole moments have also been measured. The theoretically predicted frequency doubling properties were in fair agreement with the measured values. This provides us new evidence that there is a correlation between the frequency doubling effects and the molecular dipole moments which was put forward by the authors some time ago. Four benzene derivatives that may become promising frequecy doubling materials have been selected. Among them the intensities of second harmonic efficiency of 3-MNA and 3-NBA is 7 and 2 respectively, with that of ADP taken as unity.