Calculating of molecular properties of salts from 2-amino-6 methylpyridine and meta and para methylbenzoic acids molecules by quantum mechanical methods

In this study, theoretical studies were carried out using quantum mechanical and molecular modelling methods related to 2-Amino-6-Methylpyridine Meta And Para Methyl Benzoic Acid molecules which has been experimentally determined crystal structures and spectroscopic properties by Kaliyaperumal et all., (2015). The bond lengths, bond angles and vibration frequencies of the lowest energy arrangements of the molecules were determined by the Hartree-Fock (HF) and Density Function Theory (DFT) methods using the Gaussian 03 packet program and by using 6-311++G, 6-31++G and 6-311++G(d) basis sets. The results of the theoretical studies on bond lengths, bond angles and vibration frequencies were compared with the experimental results obtained by experimentals and a detailed analysis of the IR results was made. It has been found that the values of the bond lengths and bond angles of the molecular geometry obtained by quantum mechanical calculation methods are in agreement with the experimental data obtained by X-rays.