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Characterization, Orbital Description, and Reactivity Patterns of Transition-Metal Oxo Species in the Gas Phase

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Metal-Oxo and Metal-Peroxo Species in Catalytic Oxidations

Part of the book series: Structure and Bonding ((STRUCTURE,volume 97))

Abstract

Metal-oxo and -peroxo species play key roles in catalytic oxidations using transition metals This contribution addresses gas-phase studies of diatomic metal-oxo species and their properties which turn out to be of prime importance for the understanding of the observed reactivity patterns. A second topic concerns higher transition-metal oxides such as di- and trioxides. For these species there exists a structural dichotomy with the corresponding dioxygen complexes, e.g., MO2 ⇆ M(O2). Most of the metal-based oxidations described involve crossings between surfaces of different spin as crucial steps, and the violation of spin conservation is proposed to determine the reactivity of the late transition-metal oxides. The ability of transition metals to mediate surface crossings via spin-orbit coupling is introduced as a key aspect in oxidation catalysis which has as yet not been fully appreciated. It is further outlined how these fundamental properties may relate to the properties of metal-oxo catalysts in the condensed phase.

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Authors and Affiliations

  1. Institut für Organische Chemie der Technischen Universität Berlin, Straße des 17. Juni 135, D-10623, Berlin, Germany

    Detlef Schröder & Helmut Schwarz

  2. Department of Organic Chemistry and the Lise-Meitner-Minerva Centre for Computational Quantum Chemistry, The Hebrew University of Jerusalem, 91904, Jerusalem, Israel

    Sason Shaik

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  1. Detlef Schröder
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  2. Helmut Schwarz
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  1. Laboratoire de Chimie de Coordination du CNRS, 205 route de Narbonne, 31077, Toulouse Cedex 4, France

    Bernard Meunier

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Schröder, D., Schwarz, H., Shaik, S. (2000). Characterization, Orbital Description, and Reactivity Patterns of Transition-Metal Oxo Species in the Gas Phase. In: Meunier, B. (eds) Metal-Oxo and Metal-Peroxo Species in Catalytic Oxidations. Structure and Bonding, vol 97. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-46592-8_4

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