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The bifunctional reactivity of three metal SNS (bis)amido complexes was computationally assessed by comparing the nucleophilicity of the M-N amido donor (Mn, Fe, Co). Hirshfeld charges identified the Mn-N amido donor as most nucleophilic and Fe as most electrophilic metal. Reaction energy profiles of a model bifunctional H 2 activation showed Mn with the lowest reaction barrier (17 kcal mol -1 ), followed by Fe and Co (21 and 29 kcal mol -1 ).

Same ligand, three first-row metals: comparing M-amido bifunctional reactivity (Mn, Fe, Co)