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A Quantitative Approach to Understanding Reactivity in Organometallic Chemistry

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New Directions in the Modeling of Organometallic Reactions

Part of the book series: Topics in Organometallic Chemistry ((TOPORGAN,volume 67))

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Abstract

This chapter presents the combination of the activation strain model (ASM) of reactivity and the energy decomposition analysis (EDA) methods as an alternative approach to gain quantitative insight into the reactivity trends in organometallic chemistry. Besides a brief presentation of the basics of these quantum chemical methods, representative recent applications of this approach to fundamental transition metal (TM)-mediated reactions are discussed. The selected transformations span from typical oxidative addition or β-elimination processes to more intricate gold (I)-mediated hydroarylation or hydroamination reactions, therefore covering a good number of different processes in organometallic chemistry. The contents of this chapter show not only the good performance of this computational methodology to understand the physical factors controlling the reactivity in organometallic chemistry but also its usefulness toward the rational design of more efficient transformations.

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Abbreviations

ASM:

Activation strain model

DFT:

Density functional theory

EDA:

Energy decomposition analysis

NOCV:

Natural orbitals for chemical valence

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Acknowledgments

Financial support was provided by the Spanish Ministerio de Economía y Competitividad (MINECO) and FEDER (Grants CTQ2016-78205-P and CTQ2016-81797-REDC).

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Authors and Affiliations

  1. Departamento de Química Orgánica I and Centro de Innovación en Química Avanzada (ORFEO-CINQA), Facultad de Ciencias Químicas, Universidad Complutense de Madrid, Madrid, Spain

    Israel Fernández

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  1. Israel Fernández
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Correspondence to Israel Fernández .

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Editors and Affiliations

  1. Departament de Química, Universitat Autònoma de Barcelona, Cerdanyola del Vallès, Barcelona, Spain

    Agustí Lledós

  2. Departament de Química, Universitat Autònoma de Barcelona, Cerdanyola del Vallès, Barcelona, Spain

    Gregori Ujaque

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Fernández, I. (2020). A Quantitative Approach to Understanding Reactivity in Organometallic Chemistry. In: Lledós, A., Ujaque, G. (eds) New Directions in the Modeling of Organometallic Reactions. Topics in Organometallic Chemistry, vol 67. Springer, Cham. https://doi.org/10.1007/3418_2020_43

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