(Chemical Equation Presented) Density functional calculations on the hetero-Diels-Alder reaction catalyzed by 3-oxobutylideneaminatocobalt(II) and -cobalt(III) complexes revealed that axial coordination of an aldehyde as a Lewis base induces a spin transition in the CoIII catalytic cycle. The Lewis acidity of the complex is increased, the Co-Oaldehyde distance shortened (see picture; Co green, N blue, O red), and the enantioselectivity improved.
- Density functional calculations
- Lewis acids
- Spin crossover
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