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Physical, Electro-Optical, and Spectroscopic Properties of I52 Liquid Crystal: A Computational Study | ||
| Progress in Physics of Applied Materials | ||
| دوره 6، شماره 4 - شماره پیاپی 13، اسفند 2026، صفحه 315-330 اصل مقاله (1.34 M) | ||
| نوع مقاله: Original Article | ||
| شناسه دیجیتال (DOI): 10.22075/ppam.2026.39618.1184 | ||
| نویسندگان | ||
| Tikaram ,1؛ Ravinder Kumar2؛ Yogesh Kumar1؛ Narinder Kumar* 1 | ||
| 1Department of physics, School of applied and life sciences (SALS), Uttaranchal University, Dehradun, India-248007 | ||
| 2Department of mathematics, MMEC, Maharishi Markandeshwar (Deemed to be) University, Mullana, Ambala, India | ||
| تاریخ دریافت: 15 آبان 1404، تاریخ بازنگری: 03 اردیبهشت 1405، تاریخ پذیرش: 16 اردیبهشت 1405 | ||
| چکیده | ||
| 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. | ||
| کلیدواژهها | ||
| I52؛ Liquid Crystal؛ DFT؛ FTIR؛ UV | ||
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آمار تعداد مشاهده مقاله: 21 تعداد دریافت فایل اصل مقاله: 10 |
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