Computational investigation on 4-(2-Oxo-2H-benzo[h] chromen-4-ylmethoxy)-benzaldehyde benzofuran coumarin derivative

Abstract

In this computational investigation on 4-(2-Oxo-2H-benzo[h]chromen-4-ylmethoxy)benzaldehydebenzofuranderivative, the compound is initially optimized to get the clear structure,then it is used for further investigation. The highest occupied molecular orbitals, lowest unoccupied molecular orbitals, theoretical bandgap energy, electrostatic potential map such as total electron density and molecular electrostatic potential map were estimated at the ground state. From the molecular orbital structure, the HOMO value is found to be E=-7.119 eV and the LUMO value is found to be E= -4.999 eV, In view of that, bandgap energy is found to have 2.35 eV in the ground state. The electrostatic potential maps in both the cases revealed the compound showed the most electronegative site at oxygen attached group of the titled benzofuran derivative and showed nucleophilic site at 9C, 10C, 11C, 12C, 14C, 15C, and 18C atoms of the benzofuran derivative.