Quantum Chemical Computations, Molecular Docking, Vibrational Spectroscopic Analysis, Non-Linear Optical Properties and DFT Calculation of 2-[(2,3-Dimethylphenyl)Amino]Benzoic Acid

Abstract

This work present the FT-IR and FT-Raman spectra of 2-[(2,3-dimethylphenyl)amino]benzoic acid [2DPABA] have been recorded and analyzed. All the theoretical parameters in this work have been calculated using DFT at B3LYP/6-31G(d,p) and 6-311++G(d,p) level. The detailed potential energy distribution (PED) of normal modes of vibrations were done by using MOLVIB program. The molecular structures, fundamental vibrational frequencies and intensity of the vibrational bands were investigated theoretically and interpreted comparing with experimental values. Furthermore, the electronic properties such as highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies were determined by time-dependent TD-DFT approach with 6-31G(d,p) and 6-311++G(d,p) level of theory. The reactivity sites were identified by mapping the electron density into molecular electrostatic potential (MEP). The thermodynamic properties at different temperatures were calculated, revealing the correlations between heat capacities, entropy and enthalpy changes with temperature. Global hardness, global softness, global electrophilicity and ionization potential of the compound were determined. A molecular docking study has supported the anticonvulsant activity of the 2-[(2,3-dimethylphenyl)amino]benzoic acid molecule.

Keywords:

• 2-[(2,3-Dimethylphenyl)amino]benzoic acid
• FT-IR
• FT-Raman
• HOMO
• LUMO