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°).

Key words: OPTICAL PROPERTIES, POLYMERIZATION