The reaction CH4 + Cu(2P) → H3CCuH → H3C-CU + H and H3C + CuH has been subjected to ab initio SCF calculations within the RHF formalism using a split valence shell gaussian basis set. The three electronic states (2A1m 2E and 2E) of H3CCuH studied had C3V symmetry. The molecular structure and computed properties of the H3CCuH ground state (2A1) suggested that this molecule can be considered as a methyl radical attached to a closed-shell CuH. The results also indicate that the formation of H3CCuH may occur through either an insertion or via an abstraction mechanism, nevertheless, the insertion mechanism appears to be the most favoured.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry