Rapid conformational analysis of semi-flexible liquid crystals.

Hobbs, J.L.; Gibb, C.J.; Cruickshank, E.; Walker, R.; Mandle, R.J.

Abstract

We present an approach for rapid conformational analysis of semi-flexible liquid crystals. We use a simple graphical user interface (GUI) tool that leverages rules-based methods for efficient generation of bend-angle distributions, offering a significant improvement over traditional single-conformer analysis. Our methods demonstrated proficiency in approximating molecular shapes comparable to those obtained from molecular dynamics (MD) simulations, albeit with notable deviations in the under sampling of hairpin conformations and oversampling of extended configurations. Re-evaluation of existing data revealed an apparent weak correlation between NTB transition temperatures and bend angles, underscoring the complexity of molecular shapes beyond mere geometry. Furthermore, we integrated this conformational analysis into a pipeline of algorithmic molecular design, utilising a fragment-based genetic algorithm to generate novel cyanobiphenyl-containing materials. This integration opens new avenues for the exploration of liquid crystalline materials, particularly in systems where systematic conformer searches are impractical, such as large oligomeric systems. Our findings highlight the potential and growing importance of computational approaches in accelerating the design and synthesis of next-generation liquid crystalline materials.

Citation

HOBBS, J.L., GIBB, C.J., CRUICKSHANK, E., WALKER, R. and MANDLE, R.J. 2024. Rapid conformational analysis of semi-flexible liquid crystals. Liquid crystals [online], 51(6): a festschrift in honour of Professor Lech Longa, pages 1022-1034. Available from: https://doi.org/10.1080/02678292.2024.2333323

• Journal Article Type: Article
• Acceptance Date: Mar 18, 2024
• Online Publication Date: Apr 9, 2024
• Publication Date: Jun 30, 2024
• Deposit Date: Apr 15, 2024
• Publicly Available Date: May 3, 2024
• Journal: Liquid crystals
• Print ISSN: 0267-8292
• Electronic ISSN: 1366-5855
• Publisher: Taylor and Francis
• Peer Reviewed: Peer Reviewed
• Volume: 51
• Issue: 6
• Pages: 1022-1034
• DOI: https://doi.org/10.1080/02678292.2024.2333323
• Keywords: Liquid crystal; Nematic; Twist-bend; Conformer
• Public URL: https://rgu-repository.worktribe.com/output/2299353