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- Title
Electronic Structure of N‐Bridged High‐Valent Diiron‐Oxo.
- Authors
Phung, Quan Manh; Pierloot, Kristine
- Abstract
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 FeV‐FeIV 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.
- Subjects
DENSITY matrices; RENORMALIZATION group; DENSITY functional theory; EXCITED states; PERTURBATION theory; AB-initio calculations
- Publication
Chemistry - A European Journal, 2019, Vol 25, Issue 54, p12491
- ISSN
0947-6539
- Publication type
Article
- DOI
10.1002/chem.201902766