Electrophilic, Ambiphilic, and Nucleophilic C-H Bond Activation: Understanding the Electronic Continuum of C-H Bond Activation Through Transition-State and Reaction Pathway Interaction Energy Decompositions
نویسندگان
چکیده
Daniel H. Ess,* William A. Goddard III,* and Roy A. Periana* Department of Chemistry and Biochemistry, BrighamYoung University, Provo, Utah 84602, United States, Materials and Process Simulation Center, Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, United States, and The Scripps Research Institute, Jupiter, Florida 33458, United States
منابع مشابه
Transition-state charge transfer reveals electrophilic, ambiphilic, and nucleophilic carbon-hydrogen bond activation.
Absolutely localized molecular orbital energy decomposition analysis of C-H activation transition states (TSs), including Pt, Au, Ir, Ru, W, Sc, and Re metal centers, shows an electrophilic, ambiphilic, and nucleophilic charge transfer (CT) continuum irrespective of the bonding paradigm (oxidative addition, sigma-bond metathesis, oxidative hydrogen migration, 1,2-substitution). Pt(II) insertion...
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