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Volumn 43, Issue 7, 2004, Pages 834-838

Models of high-valent intermediates of non-heme diiron alkane monooxygenases: Electronic structure of a bis(μ-oxo)diron(IV) complex with locally low-spin metal centers

Author keywords

Density functional calculations; Iron; O ligands; Porphyrinoids

Indexed keywords

DIMERS; MATHEMATICAL MODELS; OXIDATION; PROBABILITY DENSITY FUNCTION; STEREOCHEMISTRY;

EID: 4544344171     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200351768     Document Type: Article
Times cited : (17)

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    • note
    • For additional technical details, the reader is referred to the ADF program manual, available from: Scientific Computing and Modeling, Department of Theoretical Chemistry, Vrije Universiteit, 1081 HV Amsterdam, The Netherlands.
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    • While an energy difference of 0.85 eV is substantial, we cannot be sure of the exact energy of the S = 0 state relative to the lower-energy paramagnetic states. The present S = 0 calculation was carried out in a simple-minded manner by a spin-unrestricted calculation with the assumption that there are no unpaired electrons. A broken-symmetry DFT or an MCSCF (CASSCF) calculation might be considered more meaningful, but as discussed elsewhere [24], even such calculations are unlikely to yield reliable energy differences. More advanced calculations such as CASPT2 or CCSD(T) are currently not feasible for the systems studied. Again, ref [24] provides a critical comparison of all these methods.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.