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Computational Approaches to Homogeneous Gold Catalysis

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Homogeneous Gold Catalysis

Part of the book series: Topics in Current Chemistry ((TOPCURRCHEM,volume 357))

Abstract

Homogenous gold catalysis has been exploding for the last decade at an outstanding pace. The best described reactivity of Au(I) and Au(III) species is based on gold’s properties as a soft Lewis acid, but new reactivity patterns have recently emerged which further expand the range of transformations achievable using gold catalysis, with examples of dual gold activation, hydrogenation reactions, or Au(I)/Au(III) catalytic cycles.

In this scenario, to develop fully all these new possibilities, the use of computational tools to understand at an atomistic level of detail the complete role of gold as a catalyst is unavoidable. In this work we aim to provide a comprehensive review of the available benchmark works on methodological options to study homogenous gold catalysis in the hope that this effort can help guide the choice of method in future mechanistic studies involving gold complexes. This is relevant because a representative number of current mechanistic studies still use methods which have been reported as inappropriate and dangerously inaccurate for this chemistry.

Together with this, we describe a number of recent mechanistic studies where computational chemistry has provided relevant insights into non-conventional reaction paths, unexpected selectivities or novel reactivity, which illustrate the complexity behind gold-mediated organic chemistry.

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Authors and Affiliations

  1. Facultade de Ciencias, Campus As Lagoas, s/n, 32004, Ourense, Spain

    Olalla Nieto Faza

  2. Departamento de Química Orgánica, Universidade de Vigo, Lagoas/Marcosende, s/n, 36310, Vigo, Spain

    Carlos Silva López

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  1. Olalla Nieto Faza
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  2. Carlos Silva López
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Correspondence to Olalla Nieto Faza or Carlos Silva López .

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  1. Department of Chemistry, University of North Texas, Denton, Texas, USA

    LeGrande M. Slaughter

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Faza, O.N., López, C.S. (2014). Computational Approaches to Homogeneous Gold Catalysis. In: Slaughter, L. (eds) Homogeneous Gold Catalysis. Topics in Current Chemistry, vol 357. Springer, Cham. https://doi.org/10.1007/128_2014_591

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