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Zaki S. Safi and Gernot Frenking Protonation of 5-methylhydantoin and its thio derivatives in the gas phase: A theoretical study International Journal of Quantum Chemistry 113

Version of Record online: 24 JAN 2012 | DOI: 10.1002/qua.24017

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The systematic examination of the basicity of heterocyclic compounds helps understanding of the reaction mechanisms occurring in several biological systems, such as the tautomerisation process of 5-methylhydantoin and its thio derivatives. For that system, the energy decomposition analysis of the OH+ interactions suggests that the bonding interactions come mainly from the covalent bond formation, while the contribution of the Coulomb attraction is rather small.

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