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Reactivity of HNC with Small Hydrocarbon Radicals

Petrie, Simon

Description

We report a theoretical study of the potential energy surfaces relevant to reaction of hydrogen isocyanide (HNC) with the hydrocarbon radicals R (R = H, CH3, C2H, C2H3, C2H5). Stationary points on these surfaces have been obtained at the B3-LYP/6-311 +G** level of theory; relative energies of the stationary points have been determined by implementation of the CBS-RAD "model chemistry" methodology on the B3-LYP/6-311+G** optimized geometries. Product channels considered are nitrile formation...[Show more]

CollectionsANU Research Publications
Date published: 2002
Type: Journal article
URI: http://hdl.handle.net/1885/70757
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp025947x

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