Fig. 7: Theoretical calculation of cyclohexanol oxidation to cyclohexanone (Step II) and its further oxidation to ɛ-caprolactone (Step III) over Ni(II) and Cu(I) pairs.
From: Major-auxiliary cooperative metal pairs in MOFs enable cascade oxidation of KA oil to ε-caprolactone
a Reaction pathway of cyclohexanol oxidation to cyclohexanone catalyzed by in situ formed Cu1+δ-Oδ-• species from PhCHO oxidation. b Energy profile for cyclohexanol oxidation to cyclohexanone. c Reaction pathway of cyclohexanone oxidation to ɛ-caprolactone catalyzed by in situ formed Cu1+δ-Oδ-• species. d Energy profile for cyclohexanone oxidation to ɛ-caprolactone. Periodic DFT calculations were performed using Perdew–Burke–Ernzerhof functional based on generalized gradient approximation and a plane-wave basis set with a kinetic energy cutoff of 400 eV.
