Comparative computational analysis of orthoconic antiferroelectric liquid crystals: DFT analysis

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 di...

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Bibliographic Details
Published in:Journal of molecular modeling 2024-10, Vol.30 (10), p.328, Article 328
Main Authors: Garg, Bharti, Shariq, Mohammad, Alathlawi, Hussain J., Almutib, Eman, Alshareef, Tasneem H., Alzahrani, Ali, Khan, Mohd Shakir, Slimani, Y.
Format: Article
Language:English
Subjects:
Algorithms
Antiferroelectricity
Characterization and Evaluation of Materials
Charge distribution
Chemistry
Chemistry and Materials Science
Comparative analysis
Computer Appl. in Life Sciences
Computer Applications in Chemistry
Density functional theory
Display devices
Electrical properties
Energy distribution
Fluorination
Liquid crystals
Molecular Medicine
Molecular properties
Optical properties
Original Paper
Performance prediction
Theoretical and Computational Chemistry
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Summary: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.
ISSN:1610-2940
0948-5023
0948-5023
DOI:10.1007/s00894-024-06127-4