ABSTRACT

In this article, we have performed ab-initio study on the homologues of 4-n-alkoxy-4′-cynobiphenyl (nOCB) series (n = 1–12) using DFT/B3LYP/6-31G(d,p) method. The Raman and UV-vis spectra of nOCB molecules have been analysed using DFT and ZINDO methods respectively. The dependence of electro-optical parameters such as dipole moment, mean polarizability, anisotropy in polarizability and molar refractivity along with global descriptors such as ionization potential, electron affinity, electronegativity, chemical hardness and electrophilicity index on the number of carbon atoms in the alkoxy chain has been examined. Also the variation of thermal parameters with the alkoxy chain length has been analysed. Electro-optical, electronic and thermal properties of nOCB LC molecules (n = 1–12) have been elaborated.

摘要

在本文中，我们 使用 DFT/B3LYP/6-31G(d,p)对 4 - n -alkoxy-4'-cynobiphenyl ( n OCB) 系列 ( n = 1–12)的同系物进行了从头计算方法。的拉曼和紫外-可见光谱Ñ已分别使用 DFT 和 ZINDO 方法分析了 OCB 分子。电光参数（例如偶极矩、平均极化率、极化率的各向异性和摩尔折射率）以及电离势、电子亲和性、电负性、化学硬度和亲电性指数等全局描述符对烷氧基链中碳原子数的依赖性已被审查。还分析了热参数随烷氧基链长的变化。 已经详细阐述了n 个OCB LC 分子 ( n = 1-12) 的电光、电子和热特性。