K Karthikeyan, C Arunagiri, A
Abstract
In this work, experimental and theoretical study on the molecular structure of 3-acetoxy-2-methyl benzoic acid (3A2MBA) is performed based on the quantum mechanical approach by density functional theory (DFT) calculations. The optimized geometrical parameters were done by DFT using the B3LYP method show good agreement with experimental X-ray data. The vibrational harmonic frequencies were scaled using scale factors, yielding a good agreement between the experimentally recorded and the theoretically calculated values with the aid of a calculation of the Total energy distribution (TED). The population of electrons in core, valance and Rydberg sub-shells have been predicted. The natural hybrid atomic orbital studies enhance us to know about the type of orbitals and its percentage of s-type and p-type character. The intra molecular charge transfers occurring in the molecule have been analyzed by NBO analysis. The study is extended to HOMOLUMO analysis, ionization potential, electron affinity, electrophilicity index, chemical potential, electro negativity, softness, hardness and thermodynamic properties of 3A2MBA.