Two cycloalkanespiro-5-(2-thiohydantoins): Synthesis, spectral and structural characterization

The performance of quantum chemical methods, HF and DFT, to predict the molecular structure of the studied compounds, 1 and 2, and their dithio- and dioxo-analogues is assessed in comparison with available crystallographic data. Detailed analyses of the vibrational frequencies and the 13C NMR shifts are performed with regard to the effect of the sulphur atom on the structural and spectroscopic properties of the studied hydantoin derivatives.