Abstract
Binary mixtures are obtained from 4-Nitrobenzaldehyde (NBA), 4-(heptyloxy)benzoic acid (7OBA) and 4-(octyloxy)benzoic acid (8OBA) abbreviated as NBA + 7OBA and NBA + 8OBA. Density Functional Theory (DFT) is used to optimize the resultant molecular structures. HOMO–LUMO and NBO analysis are adapted in obtaining the charge transfer phenomenon of the binaries. Molecular electrostatic Potential (MEP) analysis reveals the active sites of liquid crystals. Atomic charge distribution of the binary mixture is investigated theoretically. Topological analysis is carried out to understand the intermolecular interaction between non mesogenic NBA and mesogenic precursors along with nonlinear optical properties. The results obtained are correlated with the experimental data obtained.
Published Version
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