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Abstract
The 1H, 13C and (partly) the 15N NMR spectra of a number of 5,5-disubstituted hydantoins were recorded and assigned by the various methods of 1D and 2D NMR spectroscopy. Employing the NMR parameters, thus obtained, the NOEs between the different protons within the molecules and the results of accompanying semiempirical (AM1 and PM3, respectively) and ab initio (3-21G and, when sulfur atom is present, 3-21G∗) quantum chemical calculations the tautomerism, the acidity, the stereochemistry and the π-electron density distribution along the hydantoin molecule was studied.
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