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Dealing with Spin States in Computational Organometallic Catalysis

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New Directions in the Modeling of Organometallic Reactions

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

Abstract

The present chapter gives an overview of the intriguing effects that spin states have on catalysis and how this can (and cannot) be understood at present. For instance, highly reactive transition-metal complexes are often too fast to be trapped for characterization by spectroscopy and/or crystallography. While significant advances have been made in theory with improved density functional approximations and more efficient wavefunction methods, these have not yet progressed to the point of being robust general-purpose chemical tools. Recent developments in the application of spectroscopy and theory on catalytically (in)active transition-metal complexes are discussed together with future perspectives.

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Abbreviations

DFAs:

Density functional approximations

DFT:

Density functional theory

IPEA:

Ionization potential, electron affinity

MECP:

Minimum energy crossing point

SCO:

Spin cross-over

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Acknowledgments

MINECO (CTQ2014-59212-P, CTQ2017-87392-P), FEDER (UNGI10-4E-801), and the COST Association (CM1305, ECOSTBio) are gratefully thanked for financial support, and CSUC is thanked for extensive computer time.

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  1. IQCC and Department of Chemistry, Universitat de Girona, Girona, Spain

    Marcel Swart

  2. ICREA, Barcelona, Spain

    Marcel Swart

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  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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Swart, M. (2020). Dealing with Spin States in Computational Organometallic Catalysis. 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_49

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