Abstract
Abstract The present work delineates the relationship between the structural and spectral parameters of an anil, salicylidene-orthochloroaniline through the determination of its optimized structure, and consequential theoretical parameters using Density Functional Theory (B3LYP/6-311G (d, p) level) and spectral characteristics through UV–visible studies. The time-dependent DFT was used to calculate the theoretical UV–visible spectra and compared with the experimental spectra. The different frontier molecular orbitals and their energy gaps were elucidated and correlated with the experimentally determined values. Cyclic voltammetry confirmed the electron transport characteristics of the molecule. The anil followed a single electron transport process, which is irreversible, and diffusion-controlled. The overall study indicated that the anil could be suitably exploited as an optical material for electronic devices.
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