CNDO/2 Calculations on NN′-dimethylthiourea, NNN′-trimethylthiourea, and the methyl ester of dithiocarbazic acid are reported. The results are in satisfactory agreement with experimental data (n.m.r. spectra) on the equilibrium conformations found in solutions of these systems.
M. V. Andreocci, M. Bossa, G. Ramunni, M. Scazzocchio, D. Gattegno and A. M. Giuliani, J. Chem. Soc., Dalton Trans., 1974, 41 DOI: 10.1039/DT9740000041
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