Theoretical and Experimental Study on the Effect of End Chain Length on Ultraviolet Absorption Behavior and Photostability of Alkoxy Benzoate Based Liquid Crystals

Liquid crystals homologous of 4-(4-chlorobenzoyloxy)phenyl 4-(n-alkoxy)benzoate (nCBPAB: n=8,14,16, where n is the number of carbon atoms in the alkoxy chain) were prepared and investigated for their liquid crystalline properties. The geometrical parameters and atomic charge distribution of the nCBP...

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Bibliographic Details
Published in:Oriental journal of chemistry 2017-01, Vol.33 (3), p.1190-1199
Main Authors: El Defrawy, Ahmed M, Mohammady, Said Z, Elghalban, Marwa G, El Sharief, Hossa F
Format: Article
Language:English
Subjects:
Absorption spectra
Atomic properties
Chains
Charge distribution
Chloride
Homology
Hydrocarbons
Investigations
Liquid crystals
Mathematical analysis
Molecular structure
Phase stability
Theory
Ultraviolet absorption
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Summary:Liquid crystals homologous of 4-(4-chlorobenzoyloxy)phenyl 4-(n-alkoxy)benzoate (nCBPAB: n=8,14,16, where n is the number of carbon atoms in the alkoxy chain) were prepared and investigated for their liquid crystalline properties. The geometrical parameters and atomic charge distribution of the nCBPAB structures under investigation have been calculated using DFT level of calculation applying the B3LYP/6-31G(d) basis set. TD-DFT calculations have been used to predict the absorption spectra of the considered molecules. Furthermore, theoretically predicted molecular descriptors have been used to correlate with the phase stability of these molecules. In addition to that, the photo stability of these molecules has been investigated which provide valuable data for experimental applications.
ISSN:0970-020X
2231-5039
DOI:10.13005/ojc/330317