Structural and Quantum chemical insights into the atomic orbitals of 2-benzoylbenzoic acid: Density functional theory approach

Abstract

Abstract The present work aims to explore the structural insights and the molecular orbitals associated with 2-benzoylbenzoic acid through density functional theory approach. The geometrical parameters of the optimized structure of 2-benzoylbenzoic acid were obtained at B3LYP/6-311++G basis set. The atomic sites which are prone to electrophilic/nucleophilic attack were identified from molecular electrostatic potential (MEP) surface analysis. The molecular orbitals (lone pair, bonding and anti-bonding) which are favorable to the charge delocalization within the system and stabilize the molecule were studied. Besides, the vibrational assignments of the characteristic group frequencies and coupled modes vibrations were made using Cartesian coordinate displacement analysis. Moreover, the electronic transitions between the filled and unfilled molecular orbitals of 2-benzoylbenzoic acid were investigated.