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Mechanistic insight into the isomerization of allyl alcohol catalyzed by the Co(II)-PNP catalyst: Crucial role of spectator ligand

Jianju Zheng,Min Du,Datai Liu,Lan Mei,Cunji Gao,Cheng Hou,Xing-Can Shen

Molecular Catalysis（2021）

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Abstract
•The origin of unusual non-MLC mechanism is unveiled by DFT calculation.•The crucial role of spectator ligands in MLC catalysis is illuminated.•MLC catalyst based d7 metal center is designed and evaluated theoretically.
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Key words
Catalytic mechanisms,Cobalt,Spin crossover,Electronic structure,Density functional theory (DFT)
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