Abstract
The reaction of NCO with CH 3 is studied at B3LYP/6-11G(d,p) and CCSD(T)/6-311++G(3df,2pd) (single-point) levels. On the singlet potential energy surface (PES), the most feasible channel is direct radical–radical recombination leading to isomers OCNCH 3 and NCOCH 3. Further isomerization and dissociation of OCNCH 3 and NCOCH 3 to yield the dissociation products need to surmount the energy barrier at least 4.7 kcal/mol with respect to reactant, which indicate that these processes are kinetically unfeasible at normal temperatures and may become feasible only at high temperatures. Compared with the singlet pathways, the triplet pathways may have less contribution to the title reaction.
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