Abstract
The interaction of twenty anisole, thioanisole and derivatives with gold clusters was studied theoretically by DFT using different basis-sets. The Aun (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 Au10 and Au11 with the organic molecules displayed CringAu, AuS, AuO, and Au---HC interactions; these last ones are significant because they play a crucial role in catalysis. The most stable systems were the Au11/sulfur derivatives, according to the HSAB model. These results were confirmed with the electron density topological analysis.
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