Abstract
The demethanation reaction of dimethyl ether by Fe + on both quartet and sextet potential energy surfaces have been investigated using density functional theory (B3LYP) in conjunction with the DZVP and 6-311+G(d) basis sets. The calculation results indicate that, along the energetically preferable quartet pathway, the demethanation reaction take places through four elementary steps, that is, encounter complexation, C–O activation, β-H shift, and nonreactive dissociation, whereas along the sextet PES, both the C–O and methyl C–H activation could result in the demethanation reaction with relative higher energy barriers and intermediates.
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