Investigation of spectroscopic properties of 3-brom and 3 chloride-2,6-dimethyl-4-nitropyridine N-oxide molecules by quantum mechanical methods

In this thesis, the geometry optimization of 3-chloro- and 3-bromo-2,6-dimethyl-4-nitropyridine N-oxide molecules, which has been synthesized by Hanuza et all. and examined by XRD and IR methods, was made by using Gaussian 03W software with electronic structure methods. Monomeric and dimeric structures of the molecules were examined. In addition, Molecular Electrostatic Potential (MEP) 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 in detail.