A DFT study on hetero-Diels-Alder reactions catalyzed by cobalt complexes: Lewis acidity enhancement as a consequence of spin transition caused by Lewis base coordination

Izumi Iwakura, Taketo Ikeno, Tohru Yamada

Research output: Contribution to journalArticle

34 Citations (Scopus)


(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.

Original languageEnglish
Pages (from-to)2524-2527
Number of pages4
JournalAngewandte Chemie - International Edition
Issue number17
Publication statusPublished - 2005 Apr 22



  • Cobalt
  • Cycloaddition
  • Density functional calculations
  • Lewis acids
  • Spin crossover

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)

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