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

Abstract

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 H₂ activation showed Mn with the lowest reaction barrier (17 kcal mol⁻¹), followed by Fe and Co (21 and 29 kcal mol⁻¹).