Mesomorphic, Optical and DFT Aspects of Near to Room-Temperature Calamitic Liquid Crystal
AuthorsZaki, Ayman A.
Alnoman, Rua B.
Emwas, Abdul-Hamid M.
Ahmed, Hoda A.
KAUST DepartmentBiological and Environmental Sciences and Engineering (BESE) Division
Permanent link to this recordhttp://hdl.handle.net/10754/665994
MetadataShow full item record
AbstractA new liquid crystalline, optical material-based Schiff base core with a near to room-temperature mesophase, (4-methoxybenzylideneamino)phenyl oleate (I), was prepared from a natural fatty acid derivative, and its physical and chemical properties investigated by experimental and theoretical approaches. The molecular structure was confirmed by elemental analysis, FT-IR (Fourier-Transform-Infrared Spectroscopy) and NMR (nuclear magnetic resonance) spectroscopy. Optical and mesomorphic activities were characterized by differential scanning calorimetry (DSC) and polarized optical microscopy (POM). The results show that compound (I) exhibits an enantiotropic monomorphic phase comprising a smectic A phase within the near to room-temperature range. Ordinary and extraordinary refractive indices as well as birefringence with changeable temperatures were analyzed. Microscopic and macroscopic order parameters were also calculated. Theoretical density functional theory (DFT) calculations were carried out to estimate the geometrical molecular structures of the prepared compounds, and the DFT results were used to illustrate the mesomorphic results and optical characteristics in terms of their predicted data. Three geometrical isomers of the prepared compound were investigated to predict the most stable isomer. Many parameters were affected by the geometrical isomerism such as aspect ratio, planarity, and dipole moment. Thermal parameters of the theoretical calculations revealed that the highest co-planar aromatic core is the most stable conformer.
CitationZaki, A. A., Hagar, M., Alnoman, R. B., Jaremko, M., Emwas, A.-H., & Ahmed, H. A. (2020). Mesomorphic, Optical and DFT Aspects of Near to Room-Temperature Calamitic Liquid Crystal. Crystals, 10(11), 1044. doi:10.3390/cryst10111044
SponsorsThis research received no external funding.
Except where otherwise noted, this item's license is described as This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license.