Comparative investigation of molecular structures and spectroscopic characteristics of N-amino-N'-methylpyridinium isophthalate salts by quantum mechanical methods

In this thesis, the geometry optimization of 2-Amino-4-methylpyridinium Isophthalate Dihydrate and 2-Amino-5-methylpyridinium Hydrogen Isophthalate molecules, which has been synthesized by Thanigaimani et all. and examined by IR methods, was made by using Gaussian 03W[9] software with electronic structure methods. In addition, Molecular Electrostatic Potential and the IR frequencies of both molecules were obtained by calculation methods. All of the calculations were made by the DFT/B3LYP and HF methods. The theoretical results were supported by the experimental results and were discussed.