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Cover Feature: A Reaction‐Induced Localization of Spin Density Enables Thermal C−H Bond Activation of Methane by Pristine FeC 4 + (Chem. Eur. J. 56/2019)
Author(s) -
Geng Caiyun,
Li Jilai,
Weiske Thomas,
Schwarz Helmut
Publication year - 2019
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201903217
Subject(s) - methane , chemistry , spin (aerodynamics) , spin density , homolysis , cover (algebra) , atom (system on chip) , acceptor , carbon fibers , density functional theory , activation energy , materials science , computational chemistry , condensed matter physics , physics , radical , thermodynamics , organic chemistry , computer science , mechanical engineering , composite number , engineering , composite material , embedded system
While the initial spin density at the terminal carbon atom of FeC 4 + is rather low, in the course of forming an encounter complex with methane, a highly localized spin density is generated in situ. As a consequence, homolytic C−H bond activation occurs without the requirement to pay a considerable energy penalty that is usually required for HAT involving closed‐shell acceptor sites. More information can be found in the Full Paper by J. Li, H. Schwarz, et al. on page 12940.