Published Paper Details:

In this work, the experimental and theoretical on the structure of the molecule was studied. The conformational analysis was used through the potential surface scan in order to determine the most optimized geometry of the 3-methyl salicylic acid molecule (3MESA).The FT-IR and FT-Raman spectra were recorded. The molecular geometry and vibrational frequencies in the ground state were calculated by using the Hartree-Fock (HF) and density functional theory (DFT) methods (B3LYP) with 6-311++G(d,p) basis set. Comparison of the observed fundamental vibrational frequencies of 3MESA with calculated results by HF and DFT indicates that B3LYP is excellent to HF method for molecular vibrational problems. The deviations between the observed and calculated wavenumber values are very small. The theoretically calculated FT-IR and FT-Raman spectra of the title molecule have been constructed. A study on the electronic properties, such as HOMO, HOMO-1, LUMO and LUMO+1 energies were performed by this molecule. Molecular electrostatic potential (MESP) and thermodynamic properties were performed. The molecular docking activity is available in target amino acids and the analysis is for both anticipating and analyzing the molecular mechanisms of ligand recognition. Mulliken atomic charges of 3MESA was calculated and compared with molecule. Natural bond orbital analysis (NBO) has been carried out to explain the charge transfer or its delocalization due to the intra-molecular interaction among bonds. Keywords: Vibrational spectra; 3-methyl salicylic acid; HF and DFT calculations; HOMO-LUMO.