Three Rings Schiff Base Ester Liquid Crystals: Experimental and Computational Approaches of Mesogenic Core Orientation Effect, Heterocycle Impact

Shady Nada, Mohamed Hagar, Omaima Farahat, Ahmed A. Hasanein, Abdul-Hamid M. Emwas, Abeer Ali Sharfalddin, Mariusz Jaremko, Mohamed A. Zakaria

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

Abstract

Three rings 2-hydroxypyridine liquid crystalline compounds have been prepared and fully characterized. The mesomorphic behavior of the prepared compounds has been investigated in terms of differential scanning calorimetry (DSC) and polarized optical microscopy (POM). Moreover, a comparative study between the prepared compounds and previously reported analogs has been discussed in terms of the orientation and position of the mesogenic core, in addition to the direction of the terminal alkyl chains. Furthermore, a detailed computational approach has been studied to illustrate the effect of geometrical and dimensional parameters on the type of the enhanced texture and the mesomorphic range and stability. The results of the DFT study revealed that the orientation of the mesogen could affect the mesomorphic behavior and this has been attributed in terms of the degree of the polarizability of the linking groups. This result has been confirmed by calculation of the net dipole moment and the molecular electrostatic potential that show how the mesogen orientation and position could impact the molecular charge separation. Finally, the effect of the pyridyl group has been also investigated in terms of the calculated aromaticity index and the π-π stacking.
Original languageEnglish (US)
Pages (from-to)2304
JournalMolecules
Volume27
Issue number7
DOIs
StatePublished - Apr 1 2022

ASJC Scopus subject areas

  • Organic Chemistry

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