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Ion-transport catalysis: catalyzed isomerizations of NNH+ and NNCH3+

Chalk, Andrew; Radom, Leo

Description

High-level ab initio calculations using the G2(**) and G2(ZPE=MP2) methods have been employed to examine the effect of interaction with a range of neutral molecules (X) on the barrier to the degenerate proton-transport reactions in NNH+ (X = Ar, HF, CO, N2, H2O) and methyl cation-transport reactions in NNCH3+ (X = HF, H2, N2, HCl, H2O). It is found that the barriers to both proton and methyl cation transport are lowered from their values in the isolated ions of 182 and 152 kJ mol-1,...[Show more]

CollectionsANU Research Publications
Date published: 1999
Type: Journal article
URI: http://hdl.handle.net/1885/93767
Source: Journal of the American Chemical Society
DOI: 10.1021/ja982928l

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