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Thermal Activation of Methane by [HfO] .+ and [XHfO] + (X=F, Cl, Br, I) and the Origin of a Remarkable Ligand Effect
Author(s) -
Zhou Shaodong,
Li Jilai,
Schlangen Maria,
Schwarz Helmut
Publication year - 2016
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201602312
Subject(s) - methane , ligand (biochemistry) , chemistry , oxide , ion , mass spectrometry , inorganic chemistry , quantum chemical , analytical chemistry (journal) , crystallography , molecule , organic chemistry , biochemistry , receptor , chromatography
The thermal reactions of methane with [HfO] .+ and [XHfO] + (X=F, Cl, Br, I) were investigated by using FT‐ICR mass spectrometry complemented by high‐level quantum chemical calculations. Surprisingly, in contrast to the inertness of [HfO] .+ towards methane, the closed‐shell oxide ions [XHfO] + (X=F, Cl, Br) activate the H 3 C−H bond to form the insertion products [Hf(X)(OH)(CH 3 )] + . The possible origin of this remarkable ligand effect is discussed.