Synthesis and Computational Insights on Molecular Structure, Frontier Molecular Orbital, Molecular electrostatic surface potential of (E)-3-(2,3-dihydrobenzofuran-5- yl)-1-(2- hydroxyphenyl)prop-2-en-1-one

Abstract

In the current work, we described experimental and theoretical properties of chalcone, (E)-3-(2,3-dihydrobenzofuran-5yl)-1-(2-hydroxyphenyl)prop-2-en-1-one (DHBFHP). The titled molecule were practically synthesized and characterized by FT-IR, 1HNMR, and 13C NMR spectral techniques. The density functional theory approach (DFT) at the B3LYP/6-311G(d,p) basis set was used to inspect structural, spectroscopic, and chemical reactivity aspects of the synthesized molecule.To understand the geometrical architecture, a comprehensive investigation of bond lengths and bond angles is discussed. Mulliken atomic charges, molecule electrostatic potential surface, and electronic parameters are used to investigate its chemical behaviour. The time-dependent DFT (TD-DFT) method was used to determine the detailed examination of electronic properties such as HOMO and LUMO energies. The dipole moment of the titled molecule was found to be 4.8670 Debye with C1 point group symmetry. The positive electrostatic potential is predicted to be near hydrogen atoms by the molecular electrostatic potential map. To evaluate the reactive electrophilic and nucleophilic sites, the electronic properties with consideration to the frontiers molecular orbitals, the quantum reactivity descriptors, and the molecule electrostatic potential were used.