Proton-transport catalysis and proton-abstraction reactions: An ab initio dynamical study of X+HOC[sup +] and XH[sup +]+CO (X=Ne, Ar, and Kr)
Ab initiopotential energy surfaces have been constructed and used to carry out classical simulations of the reactions of X with HOC⁺ and of XH⁺ with CO (X=Ne, Ar, and Kr). The competition between rearrangement, X+HOC⁺→OCH⁺+X, and abstraction, X+HOC⁺→XH⁺+CO, has been examined, and found to favor abstraction in the cases where both processes are energetically allowed. The reaction of XH⁺ with CO is found to produce highly vibrationally excited [CHO]+ products.
|Collections||ANU Research Publications|
|Source:||The Journal of Chemical Physics|
|01_Collins_Proton-transport_catalysis_and_2000.pdf||468.47 kB||Adobe PDF|
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