2-Pyridinyl-Terminated Iminobenzoate: Type and Orientation of Mesogenic Core Effect, Geometrical DFT Investigation

Smart-Health Initiative (SHI) and Red Sea Research Center (RSRC), Division of Biological and Environmental Sciences and Engineering (BESE), King Abdullah University of Science and Technology (KAUST), P.O. Box 4700, Thuwal 23955-6900, Saudi Arabia

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Core Labs, King Abdullah University of Science and Technology, P.O. Box 4700, Thuwal 23955-6900, Saudi Arabia

Author to whom correspondence should be addressed.

Academic Editor: Jinfeng Li

Crystals 2022, 12(7), 902; https://doi.org/10.3390/cryst12070902

Received: 24 May 2022 / Revised: 17 June 2022 / Accepted: 17 June 2022 / Published: 24 June 2022

(This article belongs to the Special Issue Nematic Liquid Crystals 2022)

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Abstract

A new liquid crystal series of pyridin-2-yl 4-[4-(alkylphenyl)iminomethyl]benzoate was synthesized and characterized for their mesomorphic behavior. These compounds contain Schiff base and carboxylate ester mesogenic cores, in addition to terminal alkyl chains with a different number of carbons. The structures were confirmed via FT-IR, and ¹H NMR spectroscopy. The phase transitions were studied by differential thermal analysis (DSC) and the mesophase types were identified by polarized optical microscopy (POM). A comparative study was performed between the synthesized compounds and previously reported compounds. Density functional theory (DFT) calculations were included in the study to compute the dipole moment and the polarizability, as well as the frontier molecular orbitals and the charge distribution mapping, which impact the terminal and lateral interactions of the compounds. The theoretical results were discussed to confirm the experimental data and explain the mesomorphic behavior of the compounds. Finally, the energy gap, global softness, and chemical hardness were calculated to determine the suitability of the liquid crystalline compounds to be employed in applications. View Full-Text

Keywords: Schiff base liquid crystals; terminal pyridine liquid crystals; type and orientation mesogenic core effect; DFT

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MDPI and ACS Style

Al-Humaidi, J.Y.; Nada, S.; Gerges, M.; Ehab, M.; Jaremko, M.; Emwas, A.-H.; Hagar, M. 2-Pyridinyl-Terminated Iminobenzoate: Type and Orientation of Mesogenic Core Effect, Geometrical DFT Investigation. Crystals 2022, 12, 902. https://doi.org/10.3390/cryst12070902

AMA Style

Al-Humaidi JY, Nada S, Gerges M, Ehab M, Jaremko M, Emwas A-H, Hagar M. 2-Pyridinyl-Terminated Iminobenzoate: Type and Orientation of Mesogenic Core Effect, Geometrical DFT Investigation. Crystals. 2022; 12(7):902. https://doi.org/10.3390/cryst12070902

Chicago/Turabian Style

Al-Humaidi, Jehan Y., Shady Nada, Mariam Gerges, Marwa Ehab, Mariusz Jaremko, Abdul-Hamid Emwas, and Mohamed Hagar. 2022. "2-Pyridinyl-Terminated Iminobenzoate: Type and Orientation of Mesogenic Core Effect, Geometrical DFT Investigation" Crystals 12, no. 7: 902. https://doi.org/10.3390/cryst12070902

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2-Pyridinyl-Terminated Iminobenzoate: Type and Orientation of Mesogenic Core Effect, Geometrical DFT Investigation

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