The Effect of Intramolecular Proton Transfer on the Mechanism of NO Reduction to NO by a Copper Complex: A DFT Study.

DFT calculations were performed to explore the mechanism underlying the reduction of NO to NO by a Cu complex. A nitrosyl complex reacts with another NO molecule and the Cu complex, leading to the formation of a dicopper-hyponitrite complex (CuNO). The first steps follow a common pathway until the formation of the intermediate [Cu-NO], after which the reaction pathway diverges into three CuNO species: κ-N,N', κ-O,O', and κ-N,O,O'.