Proton-transport catalysis and proton-abstraction reactions: An ab initio dynamical study of X+HOC+ and XH++CO (X=Ne, Ar, and Kr)

Publisher Website

5 April 2000

journal article
Published by AIP Publishing in The Journal of Chemical Physics

Vol. 112 (15) , 6625-6634
https://doi.org/10.1063/1.481235

Abstract

Ab initio potential 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.

Keywords

This publication has 34 references indexed in Scilit:

Ion-Transport Catalysis: Catalyzed Isomerizations of NNH⁺ and NNCH₃⁺
Journal of the American Chemical Society, 1999
Polyatomic molecular potential energy surfaces by interpolation in local internal coordinates
The Journal of Chemical Physics, 1998
Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update
Journal of Physical and Chemical Reference Data, 1998
Proton-Transport Catalysis: A Systematic Study of the Rearrangement of the Isoformyl Cation to the Formyl Cation
Journal of the American Chemical Society, 1997
Confirmation of Interstellar HOC[TSUP]+[/TSUP]: Reevaluating the [HCO[TSUP]+[/TSUP]]/[HOC[TSUP]+[/TSUP]] Abundance Ratio
The Astrophysical Journal, 1995
Proton transport in the catalyzed gas-phase isomerization of protonated molecules
International Journal of Mass Spectrometry and Ion Processes, 1992
Kinetic and Electron Impact Studies of the Hco+/COH+ Isomers
Australian Journal of Chemistry, 1989
The reactivity of HOC+ and the proton affinity of CO at O
International Journal of Mass Spectrometry and Ion Processes, 1987
Experimental Detection of HO $C^{+}$ by Microwave Spectroscopy
Physical Review Letters, 1982
Molecular orbital study of some protonated bases
The Journal of Physical Chemistry, 1982