Synthesis, characterization, chemical reactivity, optical, and biological investigations of (E)-1-phenyl-3-(p-tolyl)prop-2-en-1-one

The chalcone derivatives, commonly found in plant-derived compounds, are widely used in pharmaceutical and optical activities. In this study, the (E)-1-phenyl-3-(p-tolyl)prop-2-en-1-one (1P3P2O) molecule is synthesized and characterized by experimental and theoretical spectroscopic (FT-IR, UV–Vis, and NMR) techniques. The theoretical calculations of the 1P3P2O molecule are calculated using Density Functional Theory (DFT) with the B3LYP/6–311 + + G(d,p) basis set. The research explores molecular vibrational modes, chemical characteristics, and electronic behavior, including potential energy surfaces, geometry optimization, and vibrational frequencies. Theoretical findings are compared to experimental data, especially concerning the compound’s chemical properties. The study also investigated frontier molecular orbitals (FMO) and electron–hole excitations across a range of solvents, including DMSO, chloroform, water, and methanol. Furthermore, the analysis of natural bond orbitals (NBO), molecular electrostatic potential (MEP), and Fukui functions (f +, f-, f0) enhanced the understanding of the electronic structure. The optical activity of the title molecule is investigated through nonlinear optical (NLO) parameters. Molecular docking simulations using AutoDock software demonstrated substantial binding interactions between the 1P3P2O compound and an antiviral protein, with a binding energy of − 7.56 kcal/mol.