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• W2023708954 abstract "Density functional theory calculations on the reaction that gives the edge-bridging allyl cluster [Ru3(μ-κ3-C6H9)(μ3-κ2-HNNMe2)(μ-CO)2(CO)6] from [Ru3(μ-H)(μ3-κ2-HNNMe2)(CO)9] and cyclohexa-1,3-diene have shown that this reaction follows a three-step process. The first step, which is rate-limiting and involves an associative substitution of the diene for a CO ligand to give an η2-diene intermediate, is followed by the transfer of the hydride H atom to one of the coordinated C atoms of the η2-diene and by an accommodation of the resulting σ-allyl ligand that allows the final attachment of the allyl ligand as η3-edge-bridging. The first step of this reaction also provides a mechanistic insight into a more general reaction, i.e., the substitution of a two-electron donor ligand for a CO ligand of carbonyl triruthenium clusters having bridging N-donor ligands." @default.
• W2023708954 created "2016-06-24" @default.
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• W2023708954 creator A5048834353 @default.
• W2023708954 date "2009-05-28" @default.
• W2023708954 modified "2023-10-18" @default.
• W2023708954 title "DFT Mechanistic Study of the Transformation of Cyclohexa-1,3-diene into a Bridging Allyl Ligand upon Reaction with a Triruthenium Hydrido Carbonyl Cluster" @default.
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• W2023708954 doi "https://doi.org/10.1021/om900312p" @default.
• W2023708954 hasPublicationYear "2009" @default.
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