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• W2009247180 abstract "Dioxygen reduction in the oxidative half-reaction of copper amine oxidases (CAOs) has been studied quantum chemically using the hybrid density functional theory (B3LYP). The reductive activation of dioxygen is a spin-forbidden process for which substantial kinetic O-18 (but no deuterium) isotope effects have been found experimentally. The proposed mechanism was divided into three steps, and the last step was studied for two different potential energy surfaces: the quartet and the doublet surfaces. It is suggested that dioxygen reduction occurs through a spin transition that is induced by the exchange interaction between the unpaired spins of the Cu(II) ion and the O2- anion. The step involving this spin transition is suggested to be rate-limiting, which gives a rationalization for the puzzling experimental results when copper is substituted for other metals. The spin transition is triggered by the calculated vibronic perturbation of 5.4 (kcal/mol) Å-1, which leads to a very fast rate of 8 × 1010 s-1 for the spin transition. However, since the spin transition occurs at a calculated energy that is 18−20 kcal/mol higher than that of the reactant, this step could still be rate-limiting. The difference in the O−O bond distance between the resting state (free dioxygen) and the point of the spin transition provides an explanation for the oxygen isotope effect." @default.
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• W2009247180 date "2004-08-10" @default.
• W2009247180 modified "2023-09-27" @default.
• W2009247180 title "Spin Transition during H₂O₂ Formation in the Oxidative Half-Reaction of Copper Amine Oxidases" @default.
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• W2009247180 doi "https://doi.org/10.1021/jp0478312" @default.
• W2009247180 hasPublicationYear "2004" @default.
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