Due to their high anisotropic behavior, liquid crystals possess strong nonlinear optical properties. The RM734 liquid crystal is famous for having high anisotropic behaviors compared to traditional liquid crystals. The present work focused on the evaluation of electronic, charge-transport, nonlinear optical, electro-optical, and thermochemical properties of the RM734 liquid crystal. Furthermore, the effect of halogenation on the above properties of RM734 was investigated and is discussed in depth as halogen substitution on the liquid crystal molecule can alter the quantum mechanical properties of any liquid crystal molecule. Density functional theory combined with B3LYP and dispersion correction were used to calculate the properties of RM734. The 6-311G** basis set was used for the estimation of these properties, whereas def2-TZVPD was used to evaluate the nonlinear optical parameters. Due to the halogenation of RM734, its electronic properties vary significantly. By halogenation, a better electron-transport molecule can be converted into a hole-transport molecule. The electro-optical properties were calculated with the application of an external electric field for all molecules. With the help of the order parameter, the nematic phase was observed for all reported molecules. The variation in the birefringence with respect to the external electric field was investigated and discussed in detail. Therefore, the present study reveals the significant impact of halogenation in terms of the nonlinear optical and thermochemical properties of RM734.

中文翻译：

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由于卤化而导致 RM734 的电荷传输、非线性光学和电光特性的变化：量子力学研究


由于其高各向异性行为，液晶具有很强的非线性光学特性。与传统液晶相比，RM734 液晶因具有高各向异性行为而闻名。目前的工作重点是评估 RM734 液晶的电子、电荷传输、非线性光学、电光和热化学性质。此外，还研究并深入讨论了卤化对RM734上述性能的影响，因为液晶分子上的卤素取代可以改变任何液晶分子的量子力学性能。采用密度泛函理论结合B3LYP和色散校正计算RM734的性能。 6-311G** 基组用于估计这些属性，而 def2-TZVPD 用于评估非线性光学参数。由于RM734的卤化，其电子性能变化很大。通过卤化，可以将更好的电子传输分子转化为空穴传输分子。通过对所有分子施加外部电场来计算电光特性。在有序参数的帮助下，所有报道的分子都观察到向列相。详细研究并讨论了双折射相对于外部电场的变化。因此，本研究揭示了卤化对 RM734 的非线性光学和热化学性质的显着影响。