ArticleThe journal of physical chemistry. A2024
Electron Dynamics in Alkane C-H Activation Mediated by Transition Metal Complexes.
Article in The journal of physical chemistry. A, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Localized intrinsic bond orbitals decode correlated charge migration dynamics.Chemical science · 2026Article
- Photocatalytic Cascade Nitrogen Fixation for Selective Purification of Methane-Rich Coal-Bed Gas Over a Bimetallic MOF.Angewandte Chemie (International ed. in English) · 2026Article
- A Mechanistic Study on the Photocatalytic Conversion of Methane to Ethane on TiOThe journal of physical chemistry. A · 2025Article
- Revealing the electron driven mechanism in metal catalyzed Kumada cross coupling reaction.Scientific reports · 2025Article
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Alkanes, ideal raw materials for industrial chemical production, typically exhibit limited reactivity due to their robust and weakly polarized C-H bonds. The challenge lies in selectively activating these C-H bonds under mild conditions. To address this challenge, various C-H activation mechanisms have been developed. Yet, classifying these mechanisms depends on the overall stoichiometry, which can be ambiguous and sometimes problematic. In this study, we utilized density functional theory calculations combined with intrinsic bond orbital (IBO) analysis to examine electron flow in the four primary alkane C-H activation mechanisms: oxidative addition, σ-bond metathesis, 1,2-addition, and electrophilic activation. Methane was selected as the representative alkane molecule to undergo C-H heterolytic cleavage in these reactions. Across all mechanisms studied, we find that the CH
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