Reactivity of HNC with Small Hydrocarbon Radicals
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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]
Collections | ANU Research Publications |
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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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01_Petrie_Reactivity_of_HNC_with_Small_2002.pdf | 120.52 kB | Adobe PDF | Request a copy |
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