Reactivity of HNC with Small Hydrocarbon Radicals
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|
|Source:||Journal of Physical Chemistry A|
|01_Petrie_Reactivity_of_HNC_with_Small_2002.pdf||120.52 kB||Adobe PDF||Request a copy|
Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.