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This is an early access version, the complete PDF, HTML, and XML versions will be available soon.
Article

V-Shaped Liquid Crystal: Structural Variation on Phase Transition

by
Rajni Chaudhary
1,
Ashok Singh Bahota
1,
Neelam Agrawal
1,
Arti Yadav
1,
Ayush Shukla
1,
Veena Prasad
2,
Alejandro Pedro Ayala
3,
Swapnil Singh
4,* and
Poonam Tandon
1,5,*
1
Department of Physics, University of Lucknow, Lucknow 226007, Uttar Pradesh, India
2
Centre for Nano and Soft Matter Sciences (CeNS), Bangalore 562123, Karnataka, India
3
Departamento de Física, Centro de Ciências, Universidade Federal do Ceará, Fortaleza 60440-900, CE, Brazil
4
Department of Chemistry, Indiana University, Bloomington, IN 47405, USA
5
Deen Dayal Upadhyaya Gorakhpur University, Gorakhpur 273009, Uttar Pradesh, India
*
Authors to whom correspondence should be addressed.
Optics 2026, 7(3), 40; https://doi.org/10.3390/opt7030040
Submission received: 20 March 2026 / Revised: 11 May 2026 / Accepted: 22 May 2026 / Published: 29 May 2026
(This article belongs to the Special Issue Multimodal Vibrational Spectroscopy and Laser Applications in Molecular and Material Research)
Versions Notes

Abstract

Bent-core liquid crystals are renowned for their remarkable optical and ferro-electrical properties, making them highly sought after for various applications. However, to harness their full potential, a thorough understanding of their structural mechanisms and fluctuations during phase transitions is imperative. In this study, we conducted an in-depth analysis of the structural conformation of a V-shaped liquid crystal, specifically (E) 1,2-phenylene bis[4-((E)-(4-pentyloxy chloro phenyl) diazenyl) benzoate], referred to as V1, utilizing density functional theory (DFT) calculations at the B3LYP/6-311G(d,p) level. Geometry optimization and frequency calculations of the most stable conformers were performed at the same theoretical level. Our investigation into the mesomorphic behavior of V1 unveiled two enantiotropic phase transitions: Isotropic (Iso) → Nematic (N) → Smectic A (SmA) → Crystalline (Cry), with decreasing temperature. To elucidate the molecular alterations of V1 at the microscopic level, Fourier Transform Infrared (FT-IR) and Fourier Transform Raman (FT-Raman) spectra were recorded across various temperature ranges. Remarkably, the simulated vibrational spectra exhibited a striking resemblance to the experimentally observed vibrational spectra at room temperature, validating the accuracy of our computational approach. These findings hold immense promise for advancing further research and facilitating the development of novel applications leveraging the unique properties of bent-core liquid crystals.
Keywords: FT-IR; FT-Raman; bent-core; DFT; PES scan FT-IR; FT-Raman; bent-core; DFT; PES scan

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MDPI and ACS Style

Chaudhary, R.; Bahota, A.S.; Agrawal, N.; Yadav, A.; Shukla, A.; Prasad, V.; Ayala, A.P.; Singh, S.; Tandon, P. V-Shaped Liquid Crystal: Structural Variation on Phase Transition. Optics 2026, 7, 40. https://doi.org/10.3390/opt7030040

AMA Style

Chaudhary R, Bahota AS, Agrawal N, Yadav A, Shukla A, Prasad V, Ayala AP, Singh S, Tandon P. V-Shaped Liquid Crystal: Structural Variation on Phase Transition. Optics. 2026; 7(3):40. https://doi.org/10.3390/opt7030040

Chicago/Turabian Style

Chaudhary, Rajni, Ashok Singh Bahota, Neelam Agrawal, Arti Yadav, Ayush Shukla, Veena Prasad, Alejandro Pedro Ayala, Swapnil Singh, and Poonam Tandon. 2026. "V-Shaped Liquid Crystal: Structural Variation on Phase Transition" Optics 7, no. 3: 40. https://doi.org/10.3390/opt7030040

APA Style

Chaudhary, R., Bahota, A. S., Agrawal, N., Yadav, A., Shukla, A., Prasad, V., Ayala, A. P., Singh, S., & Tandon, P. (2026). V-Shaped Liquid Crystal: Structural Variation on Phase Transition. Optics, 7(3), 40. https://doi.org/10.3390/opt7030040

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