期刊
DALTON TRANSACTIONS
卷 50, 期 41, 页码 14542-14546出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d1dt02637b
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资金
- NSERC [2019-05959]
- SYSPROD project
- AXELERA Pole de Competitivite
- Ontario Graduate Scholarship
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.
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)).
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