Physical, Electro-Optical, and Spectroscopic Properties of I52 Liquid Crystal: A Computational Study

Document Type : Original Article

Authors

1 Department of physics, School of applied and life sciences (SALS), Uttaranchal University, Dehradun, India-248007

2 Department of mathematics, MMEC, Maharishi Markandeshwar (Deemed to be) University, Mullana, Ambala, India

Abstract

We have investigated the intrinsic molecular-level electronic, spectroscopic, and electric-field-dependent properties of 4-Ethyl-2-fluoro-4'-[2-(trans-4-pentylcyclohexyl)-ethyl] biphenyl (which is known as I52) using hybrid functional B3LYP with 6-31G basis set within Density Functional Theory (DFT) method. Dipole moment of I52 increases linearly with external electric field. UV spectra of I52 shows a sharp peak at 258 nm. Raman Spectra reveals C-H bonding (2800-3000cm -1) is due to substituted ethyl and pentyl-cyclohexyl groups. FTIR spectra reveals C-H stretching vibrations at 3028 cm-1 due to alkyl side chains and trans-configuration of the pentyl-cyclohexyl moiety. HOMO-LUMO energy gap is found to be 5.08 eV, which makes I52 suitable for insulating applications. Structurally, I52 has a biphenyl core carrying an ethyl group and a fluorine atom on one phenyl ring and a large trans-4-pentylcyclohexylethyl substituent on the other, which is producing unique molecular anisotropy. The fluorine atom improved the dielectric anisotropy, which also leads to higher electro-optic effect. Hence, I52 continues to be a vital material in the study of fundamental liquid crystal science as well as in the application areas where customized molecular properties and good electro-optical performance are essential.

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Progress in Physics of Applied Materials
Volume 6, Issue 4 - Serial Number 13
In Progress
December 2026
Pages 315-330

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History

  • Receive Date: 06 November 2025
  • Revise Date: 23 April 2026
  • Accept Date: 06 May 2026

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