Comparative computational analysis of orthoconic antiferroelectric liquid crystals: DFT analysis

IF 2.1 4区化学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY Journal of Molecular Modeling Pub Date : 2024-09-09 DOI:10.1007/s00894-024-06127-4

Bharti Garg, Mohammad Shariq, Hussain J. Alathlawi, Eman Almutib, Tasneem H. Alshareef, Ali Alzahrani, Mohd Shakir Khan, Y. Slimani

{"title":"Comparative computational analysis of orthoconic antiferroelectric liquid crystals: DFT analysis","authors":"Bharti Garg, Mohammad Shariq, Hussain J. Alathlawi, Eman Almutib, Tasneem H. Alshareef, Ali Alzahrani, Mohd Shakir Khan, Y. Slimani","doi":"10.1007/s00894-024-06127-4","DOIUrl":null,"url":null,"abstract":"<div><h3>Context</h3><p>The study undertakes a comparative analysis of four distinct semi-fluorinated chiral Organic Active Ferroelectric Liquid Crystals (OAFLCs). The comparative analysis of the compounds is done by using various parameters, including thermodynamic, non-linear optical, electrical, atomic charge distribution, and atomic orientations. We use optimization algorithms to look at chemical reactivity, electrical properties, intermolecular interactions, and static hyperpolarizability. Sample 4 is the best choice for a wide range of display applications. This research contributes to understanding the nuanced properties of semi-fluorinated chiral OAFLCs and highlights Sample 4’s potential for novel applications in display technology, owing to its superior stability and optimized properties. This study helps to enhance our understanding of the comparative analysis of semi-fluorinated chiral OAFLCs for potential advancements in display technologies by incorporating findings from key studies.</p><h3>Method</h3><p>The simulations are performed using density functional theory (DFT) with the B3LYP functional for predicting molecular properties, and Vibrational Energy Distribution Analysis (VEDA) software is used to perform the vibrational analysis of the molecules.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":null,"pages":null},"PeriodicalIF":2.1000,"publicationDate":"2024-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Modeling","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s00894-024-06127-4","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"BIOCHEMISTRY & MOLECULAR BIOLOGY","Score":null,"Total":0}

引用次数: 0

Abstract

Context

The study undertakes a comparative analysis of four distinct semi-fluorinated chiral Organic Active Ferroelectric Liquid Crystals (OAFLCs). The comparative analysis of the compounds is done by using various parameters, including thermodynamic, non-linear optical, electrical, atomic charge distribution, and atomic orientations. We use optimization algorithms to look at chemical reactivity, electrical properties, intermolecular interactions, and static hyperpolarizability. Sample 4 is the best choice for a wide range of display applications. This research contributes to understanding the nuanced properties of semi-fluorinated chiral OAFLCs and highlights Sample 4’s potential for novel applications in display technology, owing to its superior stability and optimized properties. This study helps to enhance our understanding of the comparative analysis of semi-fluorinated chiral OAFLCs for potential advancements in display technologies by incorporating findings from key studies.

Method

The simulations are performed using density functional theory (DFT) with the B3LYP functional for predicting molecular properties, and Vibrational Energy Distribution Analysis (VEDA) software is used to perform the vibrational analysis of the molecules.

Abstract Image

查看原文

微信好友朋友圈 QQ好友复制链接

本刊更多论文

正交反铁电液晶的比较计算分析：DFT 分析

背景：本研究对四种不同的半氟化手性有机活性铁电液晶（OAFLCs）进行了比较分析。化合物的比较分析采用了各种参数，包括热力学、非线性光学、电学、原子电荷分布和原子取向。我们使用优化算法来研究化学反应性、电学特性、分子间相互作用和静态超极化性。样品 4 是各种显示应用的最佳选择。这项研究有助于了解半氟化手性 OAFLC 的细微特性，并突出了样品 4 因其卓越的稳定性和优化的特性而在新型显示技术中的应用潜力。本研究结合了重要研究的结果，有助于加深我们对半氟手性 OAFLCs 比较分析的理解，从而推动显示技术的潜在进步：模拟采用密度泛函理论（DFT）和 B3LYP 函数预测分子性质，并使用振动能量分布分析（VEDA）软件对分子进行振动分析。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文去求助

来源期刊

Journal of Molecular Modeling 化学-化学综合

CiteScore

3.50

自引率

4.50%

发文量

362

审稿时长

2.9 months

期刊介绍： The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling. Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry. Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.