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- W2000714689 abstract "The potential energy and interaction energy profiles for metal- and metal−ligand-mediated alkane C−H bond activation were explored using B3LYP density functional theory (DFT) and the absolutely localized molecular orbital energy decomposition analysis (ALMO-EDA). The set of complexes explored range from late transition metal group 10 (Pt and Pd) and group 11 (Au) metal centers to group 7−9 (Ir, Rh, Ru, and W) metal centers as well as a group 3 Sc complex. The coordination geometries, electron metal count (d8, d6, d4, and d0), and ligands (N-heterocycles, O-donor, phosphine, and Cp*) are also diverse. Quantitative analysis using ALMO-EDA of both directions of charge-transfer stabilization (occupied to unoccupied orbital stabilization) energies between the metal−ligand fragment and the coordinated C−H bond in the transition state for cleavage of the C−H bond allows classification of C−H activation reactions as electrophilic, ambiphilic, or nucleophilic on the basis of the net direction of charge-transfer en..." @default.
- W2000714689 created "2016-06-24" @default.
- W2000714689 creator A5035627473 @default.
- W2000714689 creator A5048739082 @default.
- W2000714689 creator A5086726463 @default.
- W2000714689 date "2010-10-29" @default.
- W2000714689 modified "2023-10-18" @default.
- W2000714689 title "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" @default.
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