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

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)).

Automated summary

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. The reaction energy profiles of a model bifunctional H-2 activation showed that Mn had the lowest reaction barrier, followed by Fe and Co.