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.