Investigations of absorption and magnetic resonance spectroscopies, molecular docking studies and quantum chemical calculations of 3-Hydroxy-4-methoxybenzaldehyde

Abstract

The 3-Hydroxy-4-methoxybenzaldehyde (3H4MB) chemical has been explored experimentally and significantly using density functional theory (DFT) on the B3LYP/6- 311++G(d,p) technique as one of the derivatives of isovanillin, a phenolic aldehyde an organic substance. 3H4MB UV-Visible (800-100 nm), 1H NMR, and 13C NMR experiments have all been documented. The chemical shift measured by NMR is evaluated and compared to experimental values. Theoretical UV values were calculated using the TD-DFT approach and compared to experimental spectrum data, as well as oscillator strength and electron excitation energies. Charge transfer happens inside the molecule, according to the estimated HOMO–LUMO band gap energies. Chemical characteristics such as ionisation potential (I), electron affinity (A), hardness (η), and softness (σ) have been computed, as well as the molecule's chemical reactivity. The charge transfer and resonance of electron density within the molecule were studied using NBO analysis of the analyzed chemical. The molecular electrostatic potential (MEP) was investigated, and the resulting 3D image, which depicts the electrophilic and nucleophilic regions within the compound, was also drawn. We discovered that the molecule (3H4MB) had the lowest binding energy, which is –5.7, based on docking investigations.