Abstract
The water exchange mechanisms in [Th(H2O)10]4+ and [Th(H2O)9]4+ along dissociative (D), associative (A) and interchange (I) pathways have been investigated using the ab initio quantum mechanical calculations. Water exchange in [Th(H2O)10]4+ probably proceeds via the D mechanism, the activation energy is 3.06kcal/mol. The water exchange in [Th(H2O)9]4+ probably proceeds via the A pathway, the activation energy is 3.62kcal/mol. Deprotonation of one coordinated water molecule of [Th(H2O)10]4+ leads to the formation of hydroxo-aquo complex [Th(OH)(H2O)9]3+, which has a more dissociative mechanism and lower activation energy.
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