In:
Angewandte Chemie, Wiley, Vol. 128, No. 42 ( 2016-10-10), p. 13266-13269
Abstract:
The reactivity of the cationic gold carbide [AuC] + (bearing an electrophilic carbon atom) towards methane has been studied using Fourier transform ion cyclotron resonance mass spectrometry (FT‐ICR‐MS). The product pairs generated, that is, Au + /C 2 H 4 , [Au(C 2 H 2 )] + /H 2 , and [C 2 H 3 ] + /AuH, point to the breaking and making of C−H, C−C, and H−H bonds under single‐collision conditions. The mechanisms of these rather efficient reactions have been elucidated by high‐level quantum‐chemical calculations. As a major result, based on molecular orbital and NBO‐based charge analysis, an unprecedented hydride transfer from methane to the carbon atom of [AuC] + has been identified as a key step. Also, the origin of this novel mechanistic scenario has been addressed. The mechanistic insights derived from this study may provide guidance for the rational design of carbon‐based catalysts.
Type of Medium:
Online Resource
ISSN:
0044-8249
,
1521-3757
DOI:
10.1002/ange.v128.42
DOI:
10.1002/ange.201606707
Language:
English
Publisher:
Wiley
Publication Date:
2016
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