A serial of phenoxazine and phenothiazine based organic chromophores were synthesized with facile routes. Then these chromophores were applied in organic nonlinear optical materials to study the effect of different conjugated direction, extra phenyl ring and alkyl chain on the decomposition temperature, energy level, photophysical properties through Uv–vis spectral, density functional theory calculations. The electro-optic coefficient of poled films containing these chromophores doped in amorphous polycarbonate afforded the largest values of 19 pm/V, 49 pm/V and 23 pm/V at 1310 nm for chromophores B, L1 and L2 respectively. To our regret, chromophore A is not stable enough for test. The geometries of the chromophores were optimized to gain insight into the molecular structure and electron distribution. These results showed that when the phenyl ring was added in chromophore A, B, nearly 90°of the dihedral angle between PTZ and phenyl ring unit leads to the intramolecular charge transfer transition (HOMO-LUMO) being prohibited and showed a smaller hyperpolarizability (β) value.

以简便的路线合成了一系列的吩恶嗪和吩噻嗪基有机发色团。然后将这些生色团应用于有机非线性光学材料中，通过Uv-vis光谱，密度泛函理论计算研究不同共轭方向，额外的苯环和烷基链对分解温度，能级，光物理性质的影响。含这些发色团并掺杂在无定形聚碳酸酯中的极化膜的电光系数在1310 nm处分别为发色团B，L1和L2提供了19 pm / V，49 pm / V和23 pm / V的最大值。令我们遗憾的是，生色团A不够稳定，无法进行测试。优化了发色团的​​几何形状，以深入了解分子结构和电子分布。