On the role of hydrogen bonds in thiourea condensates—the correlation of a quantum-chemical approach with the experimental results

Abstract The semi-empirical quantum-chemical method PCILO 3 was used to estimate the directions, lengths and energies of the intermolecular hydrogen bonds between thiourea (TU) molecules in selected TU-solvent-TU, TU-anion-TU and TUTUTU clusters. The results obtained for the hydrogen bond energies support the sequence TU + H 2 O 3 CN and TU + NO 3 − 4 − − of increasing stability of thiourea condensates, established by electrochemical studies at the mercury/solution interface.