Gold complexes with

The reactions of methane with the gold complexes Au(OH)]⁻, Au(OCH₃)₄]⁻, Au(O(CO)₂O₂]⁻ and Au(O₂CH)₂]⁺, Au^I(acac)], Au^III(acac)₂]⁺ (acac-acetylacetonato) were studied using the DFT/PBE method with the SBK basis set. High activation barriers were obtained for the electrophilic substitution in Au(OH)]⁻, Au(OCH₃)⁴]⁻, Au(O(CO)₂O)₂]-and Au^III(acac)₂]⁺ complexes, which excludes the possibility that these reactions might proceed under mild conditions. The reactions of the Au(HCO₂)₂]⁺ and AuI(acac)] complexes with methane have rather low energy barriers and proceed through the formation of an intermediate complex. The alternative mechanism of methane oxidation with a gold complex in the presence of oxygen is simulated.