Water-assisted H - H bond splitting mediated by [CpRu(PTA)<inf>2</inf>Cl] (PTA=1,3,5-triaza-7-phosphaadamantane). A DFT analysis

Andrea Rossin, Luca Gonsalvi, Andrew D. Phillips, Olivier Maresca, Agustí Lledós, Maurizio Peruzzini

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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(n2-H2) bond through one of its nitrogen atoms via a solvent-mediated intramolecular proton transfer. © 2007 American Chemical Society.
Original languageEnglish
Pages (from-to)3289-3296
Issue number14
Publication statusPublished - 2 Jul 2007


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