Conformation-Dependent State Selectivity in O-O Cleavage of ONOONO: An 'Inorganic Cope Rearrangement' Helps Explain the Observed Negative Activation Energy in the Oxidation of Nitric Oxide by Dioxygen.

Authors :: Olson, Leif P.
Kuwata, Keith T.
Bartberger, Michael D.
Houk, K.N.
Source :: Journal of the American Chemical Society. 8/14/2002, Vol. 124 Issue 32, p9469. 7p. 12 Diagrams, 1 Chart, 1 Graph.
Publication Year :: 2002
Abstract: Assesses the oxygen (O)-O bond breaking reactions of peroxide and the subsequent rearrangement using CBS-QB3 and B3LYP/6-311G* hybrid density functional theory. Chemistry of peroxides; Rejection of the sigmatrophic shift hypothesis; Characterization of ground-state and transition-state structures and energies.

Full Text Access

Tools