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This document discusses theoretical density functional theory calculations examining the mechanism of reductive elimination of ethane from a cobalt(III) dimethyl complex. Three possible pathways are considered: 1) a radical mechanism, 2) concerted C-C bond formation, and 3) alpha-hydride elimination. Calculations find the concerted C-C bond formation pathway has the lowest activation energy barrier of 12.8 kcal/mol, though this is lower than the experimental value of 25.0 kcal/mol. Using a different functio

Author

Edward Alexander

Language

EN