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dc.contributor.authorZaki, Ayman A.
dc.contributor.authorHagar, Mohamed
dc.contributor.authorAlnoman, Rua B.
dc.contributor.authorJaremko, Mariusz
dc.contributor.authorEmwas, Abdul-Hamid M.
dc.contributor.authorAhmed, Hoda A.
dc.date.accessioned2020-11-17T10:52:12Z
dc.date.available2020-11-17T10:52:12Z
dc.date.issued2020-11-16
dc.date.submitted2020-09-25
dc.identifier.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
dc.identifier.issn2073-4352
dc.identifier.doi10.3390/cryst10111044
dc.identifier.urihttp://hdl.handle.net/10754/665994
dc.description.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.
dc.description.sponsorshipThis research received no external funding.
dc.publisherMDPI AG
dc.relation.urlhttps://www.mdpi.com/2073-4352/10/11/1044
dc.rightsThis article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license.
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.titleMesomorphic, Optical and DFT Aspects of Near to Room-Temperature Calamitic Liquid Crystal
dc.typeArticle
dc.contributor.departmentBiological and Environmental Sciences and Engineering (BESE) Division
dc.contributor.departmentBioscience Program
dc.contributor.departmentNMR
dc.identifier.journalCrystals
dc.eprint.versionPublisher's Version/PDF
dc.contributor.institutionPhysics Department, College of Sciences, Taibah University, Yanbu 30799, Saudi Arabia.
dc.contributor.institutionPhysics Department, Faculty of Sciences, Banha University, Banha 13511, Egypt.
dc.contributor.institutionChemistry Department, College of Sciences, Taibah University, Yanbu 30799, Saudi Arabia.
dc.contributor.institutionFaculty of Science, Chemistry Department, Alexandria University, Alexandria 21321, Egypt.
dc.contributor.institutionDepartment of Chemistry, Faculty of Science, Cairo University, Cairo 12613, Egypt.
dc.identifier.volume10
dc.identifier.issue11
dc.identifier.pages1044
kaust.personJaremko, Mariusz
kaust.personEmwas, Abdul-Hamid M.
dc.date.accepted2020-11-06
refterms.dateFOA2020-11-17T10:53:31Z


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