Theoretical investigation of spectroscopic, electronic, molecular docking, static and frequency dependent nonlinear optical response on 2-(4-hydroxyphenyl)-4,5-diphenyl-1 H-imidazole

In order to forecast key features of imidazole moiety, the title head molecule on 2-(4-hydroxyphenyl)-4,5-diphenyl-1 H-imidazole abbreviated as HPDI has been studied using the density functional theory (DFT) method at B3LYP with a basis set of 6-311 + + G (d, p). The stable optimized structure is confirmed by the potential energy scan (PES) analysis. This article describes the synthesis of a novel molecule and compares its theoretical and experimental characterization using methods like FT-IR and NMR. The topological surface analysis of HPDI was analysed through ELF and LOL. The electronic excitations of HPDI were verified by the UV–vis spectral analysis, which demonstrated high transparency in the deep ultraviolet range below 220 nm and above 380 nm. This optical behaviour suggests that it could be used in sophisticated laser systems. Strong nonlinear optical (NLO) response is revealed by the computed static first-order hyperpolarizability (β0 = 3.72 × 10² a.u.) and second-order hyperpolarizability (γo = 10.9 × 104 a.u.). Additionally, the hyperpolarizability value rises to 6.20 × 104 a.u. at dynamic frequencies, indicating improved NLO performance. These findings imply that HPDI is a viable option for optical technology, especially for enhancing dc-Kerr effects and second harmonic production. In addition, HPDI was docked with the chosen anticancer proteins 1M17 and 6V5N, and their binding energy outcomes were predicted.