Kinetic Stability and Spectroscope investigation of Octadecanoic Acid- 17-Oxo-Methyl Ester (OA17OME)

The OA17OME have been synthesised from a methanol extract of Aeglemarmelos leaves. The theoretical and FT-IR spectrum values are highly correlated. The electrical, inter-molecular interaction and NBO characteristics of the title chemical were determined using Density Functional Theory (DFT) at the B3LYP/6-311G++ (d,p) level. UV-Vis spectroscopy measurements, as well as examination of energy levels and global softness were utilised to elucidate information about charge transport inside the molecule. The global reactivity descriptors and Frontier Molecular Orbitals (FMOs) have been computed and interpreted. The electron acceptor and donor regions are represent in the MEP and Mulliken population analysis on atomic charge is also computed and confirmed in Molecular Docking investigations.