基于席夫碱的叉指状5O.m（m=14,16）液晶化合物反应参数、紫外-可见光谱、红外光谱、非线性光学性质及温度依赖热力学特性的计算研究：一项DFT分析
Computational Investigation of Reactivity Parameters, UV-Vis and IR Spectra, NLO Properties, and Temperature-Dependent Thermodynamic Characteristics of Schiff-Based Interdigitated 5O.m (m=14,16) Liquid Crystalline Compounds: A DFT Analysis
AI总结：
本研究通过DFT计算分析了5O.m（m=14,16）液晶的电子、光学及热力学性质，发现其低HOMO-LUMO能隙（4.17eV）赋予优异性能，并揭示了温度依赖的热力学特性以理解相变。
摘要：
本文利用密度泛函理论（DFT）研究了高同系物5O.m（m=14,16）液晶化合物的物理、振动、非线性光学和热力学性质。采用B3LYP泛函和标准基组6-31G(d,p)的密度泛函理论（DFT）获得了5O.m（m=14,16）液晶的优化结构。基于5O液晶的优化结构，计算并分析了红外光谱（IR）以及各种物理性质，如HOMO-LUMO、非线性光学性质（NLO）、反应参数、相对能隙和静电势函数。利用含时密度泛函理论（TD-DFT）对两种液晶化合物进行了紫外-可见光谱的分析和获取。观察到5O.m（m=14,16）液晶的HOMO-LUMO能隙值较低，为4.17eV，这导致了高度引人注目的光学和物理性质。利用DFT，所有光谱模式与模拟的紫外-可见和红外光谱之间观察到极好的一致性。此外，本文还讨论了温度依赖的热力学性质，如零点振动能（ZPVE）、总热能、总比热容、转动常数和总熵，这些性质使我们能够理解相变行为以及不同相的具体转变温度。
英文摘要：
The article studies the different physical, vibrational, nonlinear optical, and thermodynamical properties of higher homologs 5O.m (m = 14,16) liquid crystalline compounds using density functional theory. The optimized structure of 5O.m (m= 14,16) liquid crystals was obtained by using density functional theory (DFT) with B3LYP functional and standard basis set 6-31G (d, p). The Infrared spectra (IR), various physical properties such as HOMO-LUMO, nonlinear optical properties (NLO), reactivity parameters, relative energy gaps, and electrostatic potential function are computed and analyzed using the optimized structure of 5O liquid crystal. The time-dependent density functional theory (TD-DFT) has been used to analyze and obtain UV-Vis spectra for both LC compounds. It is observed that the 5O.m (m=14,16) liquid crystals are showing the lower value of HOMO-LUMO energy gaps as 4.17ev which resulted in some highly fascinating optical and physical properties. Using DFT excellent agreement is observed between all spectrum patterns and the simulated UV-Vis and IR spectra. This article, however, also discussed temperature-dependent thermodynamical properties such as zero-point vibrational energy (ZPVE), total thermal energy, total specific heat capacity, rotational constants, and total entropy which enable us to understand the phase transition behavior and specific transition temperatures of different phases
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
