Add time:08/19/2019         Source:sciencedirect.com

The study presents a comprehensive vibrational analysis of N-(4-n-pentyl-oxybenzylidene)-4′-n-hexylaniline liquid crystal molecule. The vibrational observations are supported by potential energy distribution analysis performed by VEDA. The optimized structure and the total electron density surface mapped with electrostatic potential were computed at the B3LYP/6–31 G level. A thorough comparative analysis of discernible modes, chemical reactivity, charge distribution, electrical properties, charge transfer, and hyperpolarizability was attempted using semi-empirical, Hartree-Fock, density functional theory and ONIOM (our own n-layered integrated molecular orbital and molecular mechanics) computational methods for the mentioned molecule.

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