Reactivity of silica supported zirconium hydride towards N2O and CO2 probe molecules: a computational point of view

Abstract : The reactivity of supported zirconium hydrides toward probe molecules like N2O and CO2 has shown that both hydrides are converted to the corresponding hydroxide and formate species, which were characterized by IR and NMR spectroscopies. Their reactivity towards these probe molecules is analyzed through DFT (density functional theory) calculations. The computed spectroscopic IR and NMR signatures are fully consistent with experimental observations.
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Submitted on : Monday, October 6, 2014 - 8:15:52 PM
Last modification on : Saturday, March 30, 2019 - 1:32:39 AM

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Mahboubeh Poor Kalhor, Raphael Wischert, Christophe Copéret, Henry Chermette. Reactivity of silica supported zirconium hydride towards N2O and CO2 probe molecules: a computational point of view. New Journal of Chemistry, Royal Society of Chemistry, 2014, 38 (8), pp.3717-3721. ⟨10.1039/c4nj00352g⟩. ⟨hal-01071872⟩

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