Synthesis, Phase Behavior and Computational Simulations of a Pyridyl-Based Liquid Crystal System

A homologous set of liquid crystalline materials (<b>Tn</b>) bearing Schiff base/ester linkages were prepared and investigated via experimental and theoretical techniques. Terminal flexible groups of different chain lengths were connected to the end of phenylbenzoate unit while the other...

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Autores principales:	Fowzia S. Alamro, Hoda A. Ahmed, Saheed A. Popoola, Asmaa Aboelnaga
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	pyridyl based liquid crystals schiff base/ester mesophase behavior computational DFT calculations Organic chemistry QD241-441
Acceso en línea:	https://doaj.org/article/c87a36a0116a49ba89cd8148f53bd084
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spelling	oai:doaj.org-article:c87a36a0116a49ba89cd8148f53bd0842021-11-11T18:26:11ZSynthesis, Phase Behavior and Computational Simulations of a Pyridyl-Based Liquid Crystal System10.3390/molecules262164161420-3049https://doaj.org/article/c87a36a0116a49ba89cd8148f53bd0842021-10-01T00:00:00Zhttps://www.mdpi.com/1420-3049/26/21/6416https://doaj.org/toc/1420-3049A homologous set of liquid crystalline materials (<b>Tn</b>) bearing Schiff base/ester linkages were prepared and investigated via experimental and theoretical techniques. Terminal flexible groups of different chain lengths were connected to the end of phenylbenzoate unit while the other end of molecules was attached to the heterocyclic pyridine moiety. The molecular structures of the designed molecules were evaluated by FT-IR, NMR spectroscopic analyses, whereas their mesomorphic properties were investigated by polarized optical microscopy (POM) and differential scanning calorimetry (DSC). They all exhibited dimorphic properties with the exception of the members having the shortest and longest terminal flexible chains (<i>n</i> = 6 and 16), which were monomorphic. The <b>T16</b> derivative was further found possessing purely smectic A (SmA) mesophase while others have their lengths covered by nematic (N) phase. Moreover, the computational evaluation of the azomethine derivatives was carried out using a DFT approach. The polarity of the investigated derivatives was predicted to be appreciably sensitive to the size of the system. Furthermore, the Frontier molecular orbitals analysis revealed various distributions of electron clouds at HOMO and LUMO levels.Fowzia S. AlamroHoda A. AhmedSaheed A. PopoolaAsmaa AboelnagaMDPI AGarticlepyridyl based liquid crystalsschiff base/estermesophase behaviorcomputational DFT calculationsOrganic chemistryQD241-441ENMolecules, Vol 26, Iss 6416, p 6416 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	pyridyl based liquid crystals schiff base/ester mesophase behavior computational DFT calculations Organic chemistry QD241-441
spellingShingle	pyridyl based liquid crystals schiff base/ester mesophase behavior computational DFT calculations Organic chemistry QD241-441 Fowzia S. Alamro Hoda A. Ahmed Saheed A. Popoola Asmaa Aboelnaga Synthesis, Phase Behavior and Computational Simulations of a Pyridyl-Based Liquid Crystal System
description	A homologous set of liquid crystalline materials (<b>Tn</b>) bearing Schiff base/ester linkages were prepared and investigated via experimental and theoretical techniques. Terminal flexible groups of different chain lengths were connected to the end of phenylbenzoate unit while the other end of molecules was attached to the heterocyclic pyridine moiety. The molecular structures of the designed molecules were evaluated by FT-IR, NMR spectroscopic analyses, whereas their mesomorphic properties were investigated by polarized optical microscopy (POM) and differential scanning calorimetry (DSC). They all exhibited dimorphic properties with the exception of the members having the shortest and longest terminal flexible chains (<i>n</i> = 6 and 16), which were monomorphic. The <b>T16</b> derivative was further found possessing purely smectic A (SmA) mesophase while others have their lengths covered by nematic (N) phase. Moreover, the computational evaluation of the azomethine derivatives was carried out using a DFT approach. The polarity of the investigated derivatives was predicted to be appreciably sensitive to the size of the system. Furthermore, the Frontier molecular orbitals analysis revealed various distributions of electron clouds at HOMO and LUMO levels.
format	article
author	Fowzia S. Alamro Hoda A. Ahmed Saheed A. Popoola Asmaa Aboelnaga
author_facet	Fowzia S. Alamro Hoda A. Ahmed Saheed A. Popoola Asmaa Aboelnaga
author_sort	Fowzia S. Alamro
title	Synthesis, Phase Behavior and Computational Simulations of a Pyridyl-Based Liquid Crystal System
title_short	Synthesis, Phase Behavior and Computational Simulations of a Pyridyl-Based Liquid Crystal System
title_full	Synthesis, Phase Behavior and Computational Simulations of a Pyridyl-Based Liquid Crystal System
title_fullStr	Synthesis, Phase Behavior and Computational Simulations of a Pyridyl-Based Liquid Crystal System
title_full_unstemmed	Synthesis, Phase Behavior and Computational Simulations of a Pyridyl-Based Liquid Crystal System
title_sort	synthesis, phase behavior and computational simulations of a pyridyl-based liquid crystal system
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/c87a36a0116a49ba89cd8148f53bd084
work_keys_str_mv	AT fowziasalamro synthesisphasebehaviorandcomputationalsimulationsofapyridylbasedliquidcrystalsystem AT hodaaahmed synthesisphasebehaviorandcomputationalsimulationsofapyridylbasedliquidcrystalsystem AT saheedapopoola synthesisphasebehaviorandcomputationalsimulationsofapyridylbasedliquidcrystalsystem AT asmaaaboelnaga synthesisphasebehaviorandcomputationalsimulationsofapyridylbasedliquidcrystalsystem
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Synthesis, Phase Behavior and Computational Simulations of a Pyridyl-Based Liquid Crystal System

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