Synthesis, Characterisation Crystal XRD and DFT study of Ester derivative of Benzilic acid

Ester derivative of Benzilicacid wassynthesised by esterification of benzilic acid on
methanol.Methyl benzilate called as ster of benzylic acid, an -hydroxy ester with relevance
in pharmaceutical and fine chemical synthesis, was successfully synthesized via esterification of
benzilic acid under controlled reaction conditions. The synthesized compound was purified and
characterized using Fourier-transform infrared spectroscopy (FT-IR), nuclear magnetic resonance (^1H
and ^13C NMR) spectroscopy, and mass spectrometry, confirming its molecular structure and
functional groups. Single-crystal X-ray diffraction (SC-XRD) analysis revealed that methyl benzilate
crystallizes in a monoclinic crystal system, providing detailed insight into its molecular geometry,
intermolecular interactions, and hydrogen-bonding network within the crystal lattice. Density
Functional Theory (DFT) calculations were performed using the B3LYP functional with an appropriate
basis set to optimize the molecular geometry and evaluate electronic properties. The theoretically
optimized structure showed good agreement with the experimentally determined crystallographic
parameters. Frontier molecular orbital (HOMO LUMO) analysis indicated the electronic stability and
reactivity of the molecule, while molecular electrostatic potential (MEP) mapping identified regions
susceptible to electrophilic and nucleophilic attack. The combined experimental and theoretical
investigations provide a comprehensive understanding of the structural, electronic, and crystallographic
features of methyl benzilate, highlighting its stability and potential applicability in molecular design
and synthetic chemistry.