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16/10/2017: The Methane Challenge: Experiment and Theory in Concert

Seminario di Dottorato in Scienza e Nanotecnologia dei Materiali

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dalle 14:30 alle 16:00


Sala Seminari, Piano I, Edificio U5

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Relatore: Helmut Schwarz - Institut für Chemie der Technischen Universität Berlin and UniCat Berlin


Titolo: The Methane Challenge: Experiment and Theory in Concert




Hydrogen-atom transfer (HAT) constitutes a key process in a broad range of chemical transformations as it covers heterogeneous, homogeneous, and enzymatic reactions. While open-shell metal oxo species [MO]• are no longer regarded as being involved in the heterogeneously catalyzed oxidative coupling of methane (2CH4 + → C2H6 + H2O), these reagents are rather versatile in bringing about (gas-phase) hydrogen-atom transfer, even from methane at ambient conditions. In this lecture, various mechanistic scenarios will be presented, and it will be demonstrated how these are affected by the composition of the metal-oxide cluster ions. Examples will be discussed, how ‘doping’ the clusters permits the control of the charge and spin situation at the active site and, thus, the course of the reaction. Also, the interplay between supposedly inert support material and the active site – the so-called ‘aristocratic atoms’ – of the gas-phase catalyst will be addressed. Finally, gas-phase activation of methane will be analyzed in the broader context of thermal activation of inert C−H bonds by metal-oxo and metal-carbide species and it will be shown that these species serve as mimics for catalytic processes and their investigation opens the door into widely uncharted territory of chemistry, a field in which "each atom counts".


1) Schwarz, H. Chem. Phys. Lett. 2015, 629, 91-101.
2) Schwarz, H. Angew. Chem. Int. Ed. 2015, 54, 10090-10100.
3) Schwarz, H.; González-Navarrete, P.; Li, J.; Schlangen, M.; Sun, X.; Weiske, T.; Zhou, S. Organometallics 2017, 36 8-17.
4) Geng, C.; Li, J.; Weiske, T.; Schlangen, M.; Shaik, S.; Schwarz, H. J. Am. Chem. Soc. 2017, 139, 1684-1689.



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