ArticleThe journal of physical chemistry. A2025
Theoretical Study of Cu Carbenoids in C-H Activation Reactions: The Interplay between Metal Back-Donation and Electrophilicity of the Carbon.
Article in The journal of physical chemistry. A, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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Who cites it
1 citing paper in PubMed.
- Nickel and Copper in C-H Activation and Carbenoid Chemistry: A Descriptor-Based Comparative Analysis of Transition Metals.The journal of physical chemistry. A · 2026Article
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Authors and funding
2 authors.
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Abstract
Our study is centered on the reactivity of copper(I) carbenoids in C-H activation reactions, particularly the role of the carbenoid carbon. The selective activation of inert C-H bonds, leading to the direct transformation of simple hydrocarbons into functionalized molecules, is a key area of organic chemistry research. Our theoretical density functional theory (DFT) study at the M06-2X/cc-PVTZ/LANL2DZ level provides insights into the catalytic C-H activation and alkyl insertion mechanisms using these copper(I) carbenoids. We analyze the effects of electron-donating (EDG: OH, CH
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