Synthesis of ester from carboxylic acids and investigation of their experimental and theoretical properties by using infrared, uv and nmr spectroscopy

In this study, 2-amino-5-bromobenzoyl chloride, 4-ethylphenyl-2-amino-5-bromo benzoate, 3-amino-2-pyrazine carboxylic chloride, 4-ethylphenyl-3-amino-2-pyrazine carboxylate, pyridin-2-carbonyl chloride and 4-ethyl phenyl pyridin-2-carboxylate were synthesized. Characterizations of synthesized substances were made by UV, IR and NMR spectroscopy. Also, geometrical optimization of synthesized substances, chemical shift values of NMR, vibrational frequencies value of IR, structural parameters were calculated theoretically by using HF and DFT/ B3LYP functional and 6-31 G(d,p) basis sets of Gaussian 03W. Ttheoretically obtained values were compared with the experimental values. According to obtaining results from the vibration frequency in the IR, the DFT method' results is closer to the experimental results than HF method, while the chemical shift values in the NMR, HF values came closer to experimental chemical values than DFT method. 2014, xiv + 81 Pages Key Words: Gaussian-03W, IR, NMR, UV, Hartree-Fock, DFT