过渡金属参与C―H键切断模式的理论研究进展
Theoretical Advances of Transition Metals Mediated C―H Bonds Cleavage
Computational method: DFT with the N12 functional in hexane solvent. The bond lengths are in angstrom. 1 Å = 0.1 nm. 1 kcal∙mol−1 = 4.1868 kJ∙mol−1
过渡金属参与C―H键切断模式的理论研究进展 |
| 单春晖,白若鹏,蓝宇 |
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Theoretical Advances of Transition Metals Mediated C―H Bonds Cleavage |
| Chunhui SHAN,Ruopeng BAI,Yu LAN |
| 图2 C―H键对Ir(I)与Ir(III)的氧化加成的活化能 Computational method: DFT with the N12 functional in hexane solvent. The bond lengths are in angstrom. 1 Å = 0.1 nm. 1 kcal∙mol−1 = 4.1868 kJ∙mol−1 |
| Fig 2 Activation free energies of Ir-mediated C―H bond cleavage by oxidative addition with Ir(I) and Ir(III) species |
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