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(eta2-H2)bond through one of its nitrogen atoms via a solvent-mediated intramolecular proton transfer
Water-assisted H-H bond splitting mediated by [CpRu(PTA)2Cl] (PTA=1,3,5-triaza-7-phosphaadamantane). A DFT analysis.
Rossin Andrea;Gonsalvi Luca;Peruzzini Maurizio
2007
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(eta2-H2)bond through one of its nitrogen atoms via a solvent-mediated intramolecular proton transferFile in questo prodotto:
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Descrizione: Water-assisted H-H bond splitting mediated by [CpRu(PTA)2Cl]
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