Theory of Gold‐Mediated Reactions: From Single Metal Site to Cluster

Patai's Chemistry of Functional Groups Pub Date : 2014-12-29 DOI:10.1002/9780470682531.PAT0805

Hui Chen, Yi Gao

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引用次数: 1

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. Keywords: ab initio wave function theory method; cluster; density functional theory method; gold catalysis; homogenous catalysis; relativistic effects

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金介导的反应理论:从单一金属位点到簇

近年来，黄金介导的反应引起了相当大的兴趣，并见证了爆炸性的发展。随着这一趋势的发展，相应的理论建模在金介导反应机理研究中发挥着越来越重要的作用。在本章中，我们简要地讨论了从理论模型理解金介导反应的一些最新进展。介绍了计算处理重元素金的相关理论方法和一些技术问题。底物与金的相互作用是许多涉及单金属位点的均相金介导反应的关键，从理论的角度对其进行了研究。然后讨论了几种典型的均相金介导反应的机理。本文讨论了金纳米团簇对CO的氧化作用，重点研究了金纳米团簇的结构及其对CO氧化活性的影响因素。关键词:从头算波函数理论方法;集群;密度泛函理论方法;金催化;同质催化;相对论效应

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Patai's Chemistry of Functional Groups

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