HF studies on the reaction mechanism of etherification catalyzed by AuCl3

초록

The mechanism of etherification of alcohols catalyzed by AuCl3 was studied using the Hartree-Fock method with Gaussian program. Lanl2dz basis set was used for Au atom, 6-31G(d) for other atoms. The results shows that AuCl3 acts as a Lewis acid, coordinating with one alcohol molecule, which is then attacked by another alcohol acting as a nucleophile. We also studied the reaction mechanism in the absence of the catalyst. The PES of the catalytic cycles and the role of catalyst will be discussed in detail.