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DFT对不同氧化状态下的基丁二元体进行了研究

Liam H Britt1, Ramin Eradeh1, Chris Leung1

  • 1Department of Chemistry, Memorial University of Newfoundland, Core Science Facility, 45 Arctic Avenue, St. John's, NL, A1C 5S7, Canada. yuming@mun.ca.

Physical chemistry chemical physics : PCCP
|December 4, 2023
PubMed
概括

氧化二元化以基替代的二甲基 (Ar-DTFs) 形成了关键的C-C键. 密度函数理论的计算揭示了基离子和二离子状态中的关键二分体结构和能量路径,澄清了二分化机制.

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