On the interaction of anisole and thioanisole derivatives with gold clusters studied by DFT

Abstract The interaction of twenty anisole, thioanisole and derivatives with gold clusters was studied theoretically by DFT using different basis-sets. The Au n (n = 2–11) clusters were geometrically optimized and electronically characterized through their charges, molecular orbitals and bond energies. The studies of the most stable clusters Au 10 and Au 11 with the organic molecules displayed C ring Au, Au S, Au O, and Au---H C interactions; these last ones are significant because they play a crucial role in catalysis. The most stable systems were the Au 11 /sulfur derivatives, according to the HSAB model. These results were confirmed with the electron density topological analysis.