Cover Feature: A Reaction‐Induced Localization of Spin Density Enables Thermal C−H Bond Activation of Methane by Pristine FeC4+ (Chem. Eur. J. 56/2019). Issue 56 (13th August 2019)

• Record Type: Journal Article
• Authors: Geng, Caiyun; Li, Jilai; Weiske, Thomas; Schwarz, Helmut
• Is Part Of: Chemistry. Volume 25:Issue 56(2019)
• Page Start: 12852
• Page End: 12852
• Publication Date: 2019-08-13
• Subjects: gas-phase reaction -- hydrogen-atom transfer -- metal carbide -- methane activation -- quantum chemical calculation; Chemistry -- Periodicals; 540
• DOI: 10.1002/chem.201903217
• Languages: English
• ISSNs: 0947-6539

Abstract

Abstract : While the initial spin density at the terminal carbon atom of FeC4 + 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 .