In this work, a new derivative of chalcone, i.e., 4-(2-(naphthalen-1-yl)vinyl)-N,N-diphenylaniline, was synthesized and subsequently characterized by FTIR, UV–Vis spectroscopy, 1H-NMR spectroscopy, and mass spectrometry. The compound antimicrobial activity was evaluated. The compound showed a moderate to strong inhibitory action towards a selection of Gram-positive (S. aureus, S. epidermidis), Gram-negative (Klebsiella spp., and E. coli), and fungal (Candida albicans) species, and its activity increased at higher concentrations. The compound electronic structure, molecular orbitals, and vibrational properties were studied using DFT and TD-DFT calculations. The bioactivity exhibited was explained by the proposed charge transfer mechanism evinced by the HOMO-LUMO energy gap and a dipole moment as well as the bioactivity exhibited by the studied compound. This is the chalcone derivative potential applications in electrophysiology. The chalcone derivative is a promising candidate for further study as an antimicrobial surface-active agent or as a functional material in electrochemical devices and coatings, as suggested by the synergy between experimental and theoretical data matching.
Mohi et al. (Sun,) studied this question.