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1H and 13C NMR Investigation of Quinoline Pharmaceutical Derivatives: Interpretation of Chemical Shifts and their Comparison with the Experimental Value

Mohammadi MS, Bayat Z* and Mohammadi Nasab E

In this paper, 1H and 13C chemical shift values have been calculated for the optimized structures of the quinoline pharmaceutical derivatives of compounds by theoretically method and compared to the experimental chemical shift values. Theoretically chemical shifts values were determined at GIAO HF/6-31++G(d,p) level of theory by Gaussian 09 program and are fully interpreted. Highest frequency are observed for the nitrogen, Oxygen and chlorine substitutions occurring in ipso carbons and also on nitrogen heteroatom occur at ortho and para positions in heterocyclic carbons and Hydrogen attached to them. The aliphatic Hydrogen at high frequency for the Hydrogen attached on Carbon adjacent to Oxygen, Nitrogen and carbons include double bond. The correlation analysis of the calculation and experimental data was performed in order to quantify the disagreement.