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

Jehan Y. Al-Humaidi, Shady Nada, Mariam Gerges, Marwa Ehab, Mariusz Jaremko, Abdul-Hamid M. Emwas, Mohamed Hagar

Research output: Contribution to journalArticlepeer-review

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.
Original languageEnglish (US)
Pages (from-to)902
JournalCrystals
Volume12
Issue number7
DOIs
StatePublished - Jun 24 2022

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Inorganic Chemistry
  • Materials Science(all)
  • Chemical Engineering(all)

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