Vibrational and Electronic Spectral Analyses of Substituted N-Benzylideneanilines for Possible Application as Material for a Functional Dyad: Theoretical and Experimental Explorations

Abstract

The electronic and vibrational spectra of some substituted’unsubstituted benzylideneanilines were calculated theoretically by using DFT/B3LYP and compared with experimental values. The electron transport from donor part to acceptor through a bridge like -CH=N- linkage was investigated to explore the feasibility of these compounds as material for fabricating functional dyads. The lowest singlet-singlet spin-allowed excited states were taken to investigate the properties of electronic transition. HOMO–LUMO analysis was carried out to determine the ways the molecules interact with other species. The experimental vibrational and electronic transitions matched very well with the predicted analyses. The electronic and vibrational transitions were identified. The energy gaps between the ground state and excited states for all compounds were calculated. Overall studies indicate that the N-benzylideneanilines under investigation could be potential material for the fabrication of a functional dyad.