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Volumn 44, Issue 15, 2005, Pages 2252-2255

Comparison of FeIV=O heme and non-heme species: Electronic structures, bonding, and reactivities

Author keywords

Bioinorganic chemistry; Density functional calculations; Electronic structure; High valent compounds; Iron

Indexed keywords

BONDING; CHARACTERIZATION; CHEMICAL BONDS; ELECTRONIC STRUCTURE; OXYGEN; PORPHYRINS;

EID: 16244405752     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200462182     Document Type: Article
Times cited : (66)

References (39)
  • 18
    • 33744810996 scopus 로고    scopus 로고
    • ADF 2003_01, Vrije Universiteit, Amsterdam, The Netherlands
    • ADF 2003_01, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, http://www.scm.com.
    • SCM, Theoretical Chemistry
  • 19
    • 17644363169 scopus 로고    scopus 로고
    • note
    • IV(O)(Por)(imidazole)], a model of horse-radish peroxidase compound II, shows both complexes are very similar (see Supporting Information).
  • 24
    • 17644407501 scopus 로고    scopus 로고
    • note
    • 3) establish a range of spin densities and π-delocalization values consistent with the heme results.
  • 28
    • 17644416226 scopus 로고    scopus 로고
    • note
    • yz) Orbitals (see Supporting Information).
  • 31
    • 17644427847 scopus 로고    scopus 로고
    • note
    • z2) are not affected.
  • 32
    • 17644377388 scopus 로고    scopus 로고
    • note
    • IV=O (S = 1) complexes in the same redox and spin states.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.