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• W2015388220 abstract "Theoretical calculations have been performed in order to study the stability of the low-spin hydridomethyl complexes HMCH3+ for the first-row transition metals (M+ = Sc+−Cu+). Originally experimental results have been rationalized by assuming a low-spin hydridomethyl complex as a stable intermediate in the reactions of methane with singly charged metal cations. Recently, theoretical studies showed that for some late transition metals of the first row (Fe+ and Co+) no stable low-spin insertion product could be located on the potential energy surface. For the early elements of this row (Sc+−V+) the experimental cross section ratios σ(MH+)/σ(MCH3+) indicate that the elimination reactions for these cations proceed via a statistically behaved intermediate. Our CASPT2 calculations indeed confirm a stable hydridomethyl complex for these cations. The reason for the stability of the insertion complexes could be traced back to the relative position of the lowest lying low-spin s0dn state and the lowest lying low-spin s1dn-1 state in the electronic spectrum of the corresponding free transition metal cations. Further, an analysis of the wave function clearly reveals a correlation between the extent of the participation of the 4s orbital in the metal−ligand bonds and the experimentally observed dominance of the H2 elimination over the other elimination reactions for the cations Sc+ to Cr+. An explanation in terms of the frontier orbital approach is given." @default.
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• W2015388220 date "1997-03-01" @default.
• W2015388220 modified "2023-09-25" @default.
• W2015388220 title "Theoretical Study on the Stability of Low-Spin Hydridomethyl Complexes of the First-Row Transition Metal Cations" @default.
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• W2015388220 doi "https://doi.org/10.1021/jp962754z" @default.
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