Ja. Horsley et al., COMPUTATIONAL STUDY OF THE HIGHLY EFFICIENT CONVERSION OF METHANE TO METHANOL WITH MERCURY(II) CATALYSTS, Catalysis today, 23(4), 1995, pp. 333-339
The highly efficient activation of methane by a homogeneous mercury(II
) catalyst has been investigated by an ab initio computational study o
f the interaction of methane with the HgF+ ion. The key steps in the a
ctivation were found to be the formation of a loose adduct between met
hane and the HgF+ ion followed by abstraction of a proton by a solvent
molecule. The efficiency of the methane activation is enhanced by the
high solvation energy of the proton and the formation of the strong H
gCH3 bond.