期刊
CHEMISTRY-A EUROPEAN JOURNAL
卷 25, 期 54, 页码 12491-12496出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201902766
关键词
density functional calculations; density matrix renormalization group; iron; multiconfigurational perturbation theory; porphyrinoids
资金
- Fonds Wetenschappelijk Onderzoek Funding Source: Medline
- KU Leuven [PDM/16/112] Funding Source: Medline
Density functional theory (DFT) and an advanced ab initio technique based on density matrix renormalization group (DMRG-CASPT2) were employed to investigate a reactive N-bridged high-valent diiron-oxo species involved in H-abstraction reactions. We studied in detail two important doublet states, the ground state with two iron(IV) centers and a mixed valence Fe-V-Fe-IV excited state. We found that the latter state is low-lying. Furthermore, its electronic structure and spin density imply that it has significantly higher H-abstraction reactivity than the ground state. This low-lying excited state might be the reason behind the high oxidation reactivity of this diiron-oxo species towards methane.
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