An experimental and DFT computational study on Methyl 3-acetyl-2-oxo-2H-chromene-6-carboxylate

Abstract

Methyl 3-acetyl-2-oxo-2H-chromene-6-carboxylate, the title compound was synthesised and characterised by IR, H-1 NMR, and C-13 NMR spectroscopy. In addition, molecular geometry, frontier molecular orbitals, electrostatic potential (ESP), contours, vibrational frequencies (IR), NMR chemical shifts (gauge-invariant atomic orbital's method, GIAOs), and thermodynamic properties of this compound were calculated using density functional theory (DFT) with a B3LYP/6-31G (d, p) basis set in vacuum and in solvents such as chloroform, dichloromethane, and ethanol. It was found that the theoretical data from the DFT calculation show good agreement with the experimental values.