Same ligand, three first-row metals: comparing M-amido bifunctional reactivity (Mn, Fe, Co)
Matthew R Elsby1, Scott Y H Kim1, Stephan N Steinmann2
1Department of Chemistry and Biomolecular Sciences and Centre for Catalysis Research and Innovation, University of Ottawa, Ottawa, Ontario, K1N 6N5 Canada. rbaker@uottawa.ca.
Abstract:
The bifunctional reactivity of three metal SNS (bis)amido complexes was computationally assessed by comparing the nucleophilicity of the M-Namido donor (Mn, Fe, Co). Hirshfeld charges identified the Mn-Namido donor as most nucleophilic and Fe as most electrophilic metal. Reaction energy profiles of a model bifunctional H2 activation showed Mn with the lowest reaction barrier (17 kcal mol-1), followed by Fe and Co (21 and 29 kcal mol-1).
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