Synthesis, characterization, investigation of mesomorphic properties and DFT studies of a new 2,5-(dimethoxy)-2-[[(4-(do
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Synthesis, characterization, investigation of mesomorphic properties and DFT studies of a new 2,5‑(dimethoxy)‑2‑[[(4‑(dodecyloxy)phenyl) imino]methyl]benzene): a material liquid crystal for optoelectronics Hülya Elmalı Gülbaş1 · Emine Tanış2 · Ali Antepli3 Received: 15 April 2020 / Accepted: 31 July 2020 © Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract In this article, synthesis, characterization and mesomorphic properties of a new calamitic liquid crystal, 2,5-(dimethoxy)2-[[(4-(dodecyloxy)phenyl)imino]methyl]benzene) (DDPIMB) are described. The phase transition temperatures of the DDPIMB mesomorphic compound have been carried out by differential scanning calorimetry and optical polarizing microscopy. Geometry optimization calculations have been made for the two possible isomers as cis and trans of DDPIMB using the DFT/B3LYP/6-311++G(d,p) level of theory. According to the theoretical calculation results, trans isomerism was found more stable than cis isomerism. Therefore, all theoretical calculations were made for the trans-isomer and compared to the observed results. Vibrational assignments of the observed infrared spectra of title compound were carried out based on the calculated potential energy distributions (PEDs). The electronic properties of the DDPIMB were shown on the TD-DFT/ B3LYP level. The optical behavior of the liquid crystal DDPIMB was determined through basic optical parameters, nonlinear optics (NLO) properties and dipole moments. Moreover, frontier molecular orbitals and molecular electrostatic potential (MEP) were determined to define the chemical activity of the headline molecule. The obtained results showed that this liquid crystal is a candidate material that can be used in NLO, optics and optoelectronic technology.
1 Introduction The liquid crystal (LC) materials have been unique class of soft materials because of their physical properties, showing mobility of liquids and order of solid. Thermotropic liquid crystals have been a very widely studied topic because of their unique optical and electro-optical properties [1]. The first commercially significant thermotropic liquid crystals have been calamitic mesogens which have a rod-like molecular geometry. Calamitic mesogens are extraordinary materials for technological applications used in various fields such as chemistry, biology, electro-optics, optics, thermoconducting materials, and fast switching devices [2–5]. * Emine Tanış [email protected] 1
Department of Chemical Technology, Banaz Vocational School, Usak University, Usak, Turkey
2
Department of Electrical Electronics Engineering, Faculty of Engineering and Architecture Kırşehir Ahi Evran University, Kırsehir, Turkey
3
Usak University, Usak, Turkey
The design of a new calamitic mesogen for technological applications have emerged with suitable selection of core fragments, linking groups and terminal functional groups [6]. The different linking units such as azo, ether, ester and imine have been used in between aromatic rings. The i
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