Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 139, Issue 4, Pages 1684-1689Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jacs.6b12514
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Funding
- Deutsche Forschungsgemeinschaft (DFG), Cluster of Excellence Unifying Concepts in Catalysis
- Deutsche Forschungsgemeinschaft (DFG), Cluster of Excellence Unifying Concepts in Catalysis (DFG)
- Fonds der Chemischen Industrie
- National Natural Science Foundation of China [21473070]
- Israel Science Foundation (ISF) [1183/13]
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A mechanistically unique, simultaneous activation of two C-H bonds of methane has been identified during the course of its reaction with the cationic copper carbide, [Cu-C](+). Detailed high-level quantum chemical calculations support the experimental findings obtained in the highly diluted gas phase using FT-ICR mass spectrometry. The behavior of [Cu-C](+)/CH4 contrasts that of [Au-C](+)/CH4, for which a stepwise bond-activation scenario prevails. An explanation for the distinct mechanistic differences of the two coinage metal complexes is given. It is demonstrated that the coupling of [Cu-C](+) with methane to form ethylene and Cu+ is modeled very well by the reaction of a carbon atom with methane mediated by an oriented external electric field of a positive point charge.
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