二乙炔及其衍生物的聚合和光学性能的量子化学研究

主要报道利用半经验分子轨道方法PM3研究的五个二乙炔衍生物的结构, 并预计了其分子晶体的光学和聚合性能。这些化合物的几何构型参数以及由此形成的晶体的堆积参量均用能量梯度方法优化。同时, 从实验上研究了其中三个化合物的晶体在热和光环境下的聚合状况。理论预计和实验结果基本吻合。计算表明, 可聚合晶体应具有适当的堆积距d(～0.55nm)和倾斜角θ(～50°)。

The quantum chemical study on optical and polymeric properties of diacetylene derivatives

In the present work, the optical and polymeric properties of five diacetylene derivatives have been studied by using semi-empirical molecular orbatal method PM3. The geometries of these molecules and the stacking parameters (d and θ) of their crystal are optimized with energy gradients. At the same time, the polymerizability of three of these molecules at high temperature or/and UV light conditions have also been studied experimentally. The results of the calculations show that the crystal can polymerize when there are the proper stacking distance (d≈0.55nm) and angle of inclination (θ≈50°).