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Pure Appl. Chem., 2000, Vol. 72, No. 12, pp. 2319-2332

Concepts of metal-mediated methane functionalization. An intersection of experiment and theory

Helmut Schwarz* and Detlef Schröder

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

Abstract: Concepts for the activation of methane are derived from ion-molecule reactions of mass-selected, ground-state transition-metal cations M+. Elementary steps of industrially important processes are uncovered (e.g., oxygenation of methane or its coupling with carbon dioxide). In addition, the implications of the electronic structures of M(CH2)+ complexes for their reactions with nucleophiles are discussed, and the crucial role of contemporary quantum mechanical calculations in the elucidation of mechanistic details is emphasized.