Synthesis, Characterization and Theoretical Insights into Molecular Properties of 2-(4-fluorophenyl)-4H-chromen-4-one

Abstract

Flavone scaffold is one of the most often perceived parts in biologically active organic compounds. In light of this, a flavone; 2-(4-fluorophenyl)-4H-chromen-4-one (FPC) has been synthesized, characterized and studied by using density functional theory (DFT) at B3LYP/6-31G(d,p) basis set. The geometry of the FPC molecules has been optimized by using B3LYP/6-31G(d,p) basis set and in-depth structural analysis on bond lengths and bond angles has been discussed. The HOMO-LUMO analysis and various quantum chemical parameters are computed and discussed for the better understanding of chemical behaviour of the title molecule. Molecular electrostatic potential (MEP) surface investigation is presented to understand the reactivity sites of the title molecule.