DENSITY FUNCTIONAL THEORY AND AB INITIO HARTREE-FOCK CALCULATIONS THE STRUCTURE OF METHYL SALICYLATE

The compound Methyl Salicylate characterized by elemental analysis, IR, UV-Vis, Mass and NMR. Density functional theory (DFT) calculations have been carried out for the title compound by performing HF and DFT levels of theory using the standard 6-311+G(d,p) basis set. The calculated results show that the predicted geometry can well reproduce the structural parameters. Predicted vibrational frequencies have been assigned and compared with experimental IR spectra and they are supported each other. The theoretical electronic absorption spectra have been calculated by using CIS, TD-DFT, ZINDO methods. 13 C, 1 H NMR of the Methyl Salicylate have been calculated by means of B3LYP density functional theory method with 6-311+G(d,p) basis set. Comparison between the experimental and the theoretical results indicates that density functional theory B3LYP method is able to provide satisfactory results for predicting NMR properties. On the basis of vibrational analyses, the thermodynamic properties of the title compound at different temperatures have been calculated.