Mechanistic Aspects of Gas-Phase Hydrogen-Atom Transfer from Methane To [CO]+ and [SiO]+: Why Do They Differ?
Academic Article
Publication Date:
2013
abstract:
The reactivity of the two diatomic congeneric systems [CO]C+ and [SiO]C+ towards methane has been investigated by means of mass spectrometry
and quantum-chemical calculations.
While [CO]C+ gives rise to three different reaction channels, [SiO]C+ reacts only by hydrogen-atom transfer (HAT) from methane under thermal conditions.
A theoretical analysis of the respective HAT reveals two distinctly different mechanistic pathways for [CO]C+ and [SiO]C+, and a
comparison to the higher metal oxides of Group 14 emphasizes the particular role of carbon as a second-row p element
Iris type:
01.01 Articolo in rivista
Keywords:
CH activation; gas-phase reactions; hydrogen-atom transfer; reaction mechanisms; computational chemistry ยท
List of contributors:
Angelini, Giancarlo; Ursini, Ornella
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