| Abstract
| - A DFT study using a “discrete-continuum” modeling of the reaction medium, employed to unravel therole of water in the activation of dihydrogen by [CpRu(PTA)2Cl] (PTA = 1,3,5-triaza-7-phosphaadamantane), has revealed that the solvent takes an active part in lowering the energy barriers of the overallheterolytic splitting of the H−H bond. PTA itself promotes the heterolytic activation of the Ru(η2-H2)bond through one of its nitrogen atoms via a solvent-mediated intramolecular proton transfer.
- A DFT study using a “discrete-continuum” modeling of the reaction medium, employed to unravel the role of water in the activation of dihydrogen by [CpRu(PTA)2Cl] (PTA = 1,3,5-triaza-7-phosphaadamantane), has revealed that the solvent takes an active part in lowering the energy barriers of the overall heterolytic splitting of the H−H bond. PTA itself promotes the heterolytic activation of the Ru(η2-H2) bond through one of its nitrogen atoms via a solvent-mediated intramolecular proton transfer.
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