{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Geng C"],"funding":["Deutsche Forschungsgemeinschaft","Fonds der Chemischen Industrie","National Natural Science Foundation of China"],"pagination":["12940-12945"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC6852486"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["25(56)"],"pubmed_abstract":["The reactivity of the cationic metal-carbon cluster FeC<sub>4</sub> <sup>+</sup> towards methane has been studied experimentally using Fourier-transform ion cyclotron resonance mass spectrometry and computationally by high-level quantum chemical calculations. At room temperature, FeC<sub>4</sub> H<sup>+</sup> is formed as the main ionic product, and the experimental findings are substantiated by labeling experiments. According to extensive quantum chemical calculations, the C-H bond activation step proceeds through a radical-based hydrogen-atom transfer (HAT) mechanism. This finding is quite unexpected because the initial spin density at the terminal carbon atom of FeC<sub>4</sub> <sup>+</sup> , which serves as the hydrogen acceptor site, is low. However, in the course of forming an encoun"],"journal":["Chemistry (Weinheim an der Bergstrasse, Germany)"],"pubmed_title":["A Reaction-Induced Localization of Spin Density Enables Thermal C-H Bond Activation of Methane by Pristine FeC<sub>4</sub>."],"pmcid":["PMC6852486"],"funding_grant_id":["160 187","21473070 and 21773085","EXC/314-1"],"pubmed_authors":["Geng C","Li J","Weiske T","Schwarz H"],"additional_accession":[]},"is_claimable":false,"name":"A Reaction-Induced Localization of Spin Density Enables Thermal C-H Bond Activation of Methane by Pristine FeC<sub>4</sub>.","description":"The reactivity of the cationic metal-carbon cluster FeC<sub>4</sub> <sup>+</sup> towards methane has been studied experimentally using Fourier-transform ion cyclotron resonance mass spectrometry and computationally by high-level quantum chemical calculations. At room temperature, FeC<sub>4</sub> H<sup>+</sup> is formed as the main ionic product, and the experimental findings are substantiated by labeling experiments. According to extensive quantum chemical calculations, the C-H bond activation step proceeds through a radical-based hydrogen-atom transfer (HAT) mechanism. This finding is quite unexpected because the initial spin density at the terminal carbon atom of FeC<sub>4</sub> <sup>+</sup> , which serves as the hydrogen acceptor site, is low. However, in the course of forming an encoun","dates":{"release":"2019-01-01T00:00:00Z","publication":"2019 Oct","modification":"2025-04-22T21:27:44.225Z","creation":"2020-05-21T19:10:53Z"},"accession":"S-EPMC6852486","cross_references":{"pubmed":["31268193"],"doi":["10.1002/chem.201902572"]}}