Observation of new mesophases and detailed QM analysis of terephthalylidene-bis-[4-n-decylaniline] liquid crystal molecule

被引:3
作者
Gupta, Deepak [1 ,2 ]
Kalita, Priyanki [1 ]
Bhattacharjee, Ayon [1 ]
机构
[1] Natl Inst Technol Meghalaya, Dept Phys, Bijni Complex, Shillong 793003, Meghalaya, India
[2] Galgotias Univ, Sch Basic & Appl Sci, Dept Basic Sci, Div Phys, Greater Noida 201306, Uttar Pradesh, India
关键词
Liquid crystal; DFT; TBDA; Nonlinear optics; PHASE; DYNAMICS;
D O I
10.1016/j.molstruc.2022.133815
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The study presents a quantum mechanical (QM) analysis of terephthalylidene-bis-[4-n-decylaniline] (TBDA) liquid crystal molecule by the method of first principle. The mesomorphic studies are performed using a polarizing optical microscope, Structural characterization of the material is performed by IR spectroscopy, and geometry optimization, thermochemistry, atomic charge distribution, frontier orbital analysis, population analysis, total electron density mapping, and nonlinear optical analysis are performed in detail at DFT/B3LYP level of theory. The studies provide a clear understanding of molecular dynamics, charge dynamics, and nonlinear effects for TBDA. (C) 2022 Elsevier B.V. All rights reserved.
引用
收藏
页数:6
相关论文
共 20 条
[1]   DENSITY STUDIES IN TEREPHTHALYLIDENE-BIS-P-N-DECYLANILINE [J].
ALAPATI, PR ;
POTUKUCHI, DM ;
RAO, NVS ;
PISIPATI, VGKM ;
SARAN, D .
MOLECULAR CRYSTALS AND LIQUID CRYSTALS, 1987, 146 :111-119
[2]   Dynamics of phase transitions in a liquid crystalline compound (TBDA) probed by Raman spectroscopy [J].
Dash, SK ;
Singh, RK ;
Alapati, PR ;
Verma, AL .
JOURNAL OF PHYSICS-CONDENSED MATTER, 1997, 9 (37) :7809-7815
[3]  
Dash SK, 1999, LIQ CRYST, V26, P1479, DOI 10.1080/026782999203805
[4]   A comparative laser Raman study on TB4A, TB7A and TB10A [J].
Dash, SK ;
Singh, RK ;
Alapati, PR ;
Verma, AL .
LIQUID CRYSTALS, 1998, 25 (04) :459-465
[5]   A MOLECULAR ORBITAL THEORY OF REACTIVITY IN AROMATIC HYDROCARBONS [J].
FUKUI, K ;
YONEZAWA, T ;
SHINGU, H .
JOURNAL OF CHEMICAL PHYSICS, 1952, 20 (04) :722-725
[6]   Detailed analysis of a room temperature antiferroelectric liquid crystalline material forming polar mesophases [J].
Gupta, Deepak ;
Kula, Przemyslaw ;
Bhattacharjee, Ayon .
JOURNAL OF MOLECULAR LIQUIDS, 2021, 327
[7]   Photo-switchable chiral liquid crystal with optical tristability enabled by a photoresponsive azo-chiral dopant [J].
Hsiao, Yu-Cheng ;
Huang, Kuan-Chung ;
Lee, Wei .
OPTICS EXPRESS, 2017, 25 (03) :2687-2693
[8]   Light fastness of liquid crystal-based thermochromic printing inks [J].
Jakovljevic, Maja Strizic ;
Kulcar, Rahela ;
Friskovec, Mojca ;
Lozo, Branka ;
Gunde, Marta Klanjsek .
DYES AND PIGMENTS, 2020, 180 (180)
[9]   Potential liquid crystal-based biosensor depending on the interaction between liquid crystals and proteins [J].
Kalita, Priyanki ;
Shukla, Shashank Sekhar ;
Singh, Ranjan K. ;
Bhattacharjee, Ayon .
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2021, 254 (254)
[10]  
Lin-Vien D., 1991, HDB INFRARED RAMAN C