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A computational study of ethane dehydrogenation by the 14-electron complex Ir(PH 3 ) 2 H (1) is presented. The first step is C-H oxidative addition of ethane to 1. The intrinsic reaction coordinate (IRCs) for ethane C-H oxidative addition are consistent with an experimental trajectory derived from analysis of the crystal structures of agostic complexes. Ethane binds to 1 as strongly...
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