Abstract
Abstract In recent years, gold‐mediated reactions have attracted considerable interests and witnessed explosive developments. Along with this trend, corresponding theoretical modelings are playing increasingly important role in the mechanism study of gold‐mediated reactions. In this chapter, we briefly discuss some recent advances in understanding of gold‐mediated reactions from theoretical modeling. Relevant theoretical methods as well as some technical issues for computational treatment of heavy element gold are introduced. As a key point in many homogenous gold‐mediated reactions that involve single metal site, substrate‐gold interaction is examined from theoretical point of view. Then the mechanisms of some typical homogenous gold‐mediated reactions are discussed. Concerning gold‐mediated reactions involving more than single metal site, CO oxidation by gold nanoclusters is discussed, with focus on structures of gold clusters and influencing factors for catalytic activities towards CO oxidation.
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