Mechanism of direct oxidation of cyclohexene to cyclohexanone with nitrous oxide. Theoretical analysis by DFT method.
New very effective results on the liquid-phase oxidation of cyclohexene to cyclohexanone by nitrous oxide are analyzed using the B3LYP/6-31G* approximation to predict a two-step reaction mechanism correlated with the experimental data.
Avdeev
Vasilii I
VI
Boreskov Institute of Catalysis, Novosibirsk 630090, Russia. via@catalysis.nsk.su
Ruzankin
Sergey Ph
SP
Zhidomirov
Georgii M
GM