Abstract
Krzysztof Kazimierz Zborowski
Possible structures of imidazole, pyrazole, and their semi saturated and fully saturated derivatives have been studied at the DFT and ab initio computational levels. Calculations have been performed using several computational schemes (BLYP, PBE0, CAM-B3LYP, wB97XD, M06, MP2, CBS-QB3, and G4 methods have been employed) and the 6-311++G** basis set. The most stable structures for each group of studied compounds (tautomers of native imidazole and pyrazole, tautomers of their semi saturated derivatives, and fully saturated derivatives) have been determined. In general species with imidazole ring are more stable than those with pyrazole one. The discussion of this phenomenon origin, especially the influence of aromaticity as well as distributions of total charge and energy among atoms are thoroughly discussed.
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