Theoretical study on interactions between thiourea S‐monoxide and water

This work investigated the hydrolyzation of thiourea monoxide using density functional theory (DFT) and Møller–Plesset second‐order (MP2) Theory. We obtained the equilibrium structures and other molecular properties of the clusters. The results show that thiourea monoxide has a good solubility in water solvent, and as indicated, the binding energies of the clusters are increased progressively by the addition of water molecules. Furthermore, the increases of the distance(C? S) and (S? O) by the addition of water molecules indicate that the strength of the C? S and S? O bonds are weakened. When n = 7 (n, the number of water molecules), the C? S bonds of Clusters VII ruptured. We conclude that thiourea monoxide can be decomposed in aqueous solution. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009