Molecular structure interpretation, spectroscopic (FT-IR, FT-Raman), electronic solvation (UV-Vis, HOMO-LUMO and NLO) properties and biological evaluation of (2E)-3-(biphenyl-4-yl)-1-(4-bromophenyl)prop-2-en-1-one: Experimental and computational modeling approach.

In this present work, a molecule (2E)-3-(biphenyl-4-yl)-1-(4-bromophenyl) prop-2-en-1-one (3BPO) was synthesized and the structure has been characterized by using spectroscopic techniques. The most stable conformational structure of title compound has been calculated using HF-6-31G(d,p) basis set. DFT method were used through B3LYP/6-311++G(d,p) basis set to optimize the structure of the title compound. The geometrical parameters, vibrational wavenumbers and electronic properties have also been performed. The electronic properties for HOMO-LUMO, UV-Vis and MEP maps were contemplated by IEFPCM model with various solvation impacts which depends on TD-DFT ((M062X for UV and B3LYP for HOMO-LUMO, MEP)/6-311++G(d,p)) strategies. The NLO activity of title compound has been examined by solvation DFT/B3LYP technique with 6-311++G(d,p) premise set. Mean while, lone pair of donor-acceptor interactions and H bond donor/acceptor surface has been obtained by which a charge transfer mechanism can be explained. Molecular docking has been explored to comprehend the coupling transportation of the examined ligand with human folate receptor alpha in complex with folic corrosive protein (4LRH).