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Volumn 128, Issue 6, 2006, Pages 1902-1906

Application of Badger's rule to heme and non-heme iron-oxygen bonds: An examination of ferryl protonation states

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; CRYSTAL STRUCTURE; IRON; OXYGEN; PROBABILITY DENSITY FUNCTION;

EID: 33244476516     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja054074s     Document Type: Article
Times cited : (123)

References (30)
  • 17
    • 33244455138 scopus 로고    scopus 로고
    • note
    • a ≈ 8.5.
  • 19
    • 0038626673 scopus 로고    scopus 로고
    • Gaussian, Inc.: Wallingford CT
    • Frisch, M. J. et al. Gaussian 03; Gaussian, Inc.: Wallingford CT, 2004.
    • (2004) Gaussian 03
    • Frisch, M.J.1
  • 23
    • 33751158684 scopus 로고
    • -1 for the ferryl porphine complex, which requires a scaling factor of 0.912 to obtain agreement with measured values. (Ghosh, A.; Almlöf, J.; Que, L., Jr. J. Phys. Chem. 1994, 98, 5576-5579.) Our 0.903 scaling factor is also similar to the average scaling (0.914) required to obtain agreement between theory (B3LYP/VDZ) and experiment for the Fe-XO stretch in XO adducts (X = C, N, O) of Fe(II) porphyrins
    • (1994) J. Phys. Chem. , vol.98 , pp. 5576-5579
    • Ghosh, A.1    Almlöf, J.2    Que Jr., L.3
  • 25
    • 33244473625 scopus 로고    scopus 로고
    • note
    • -3 have been replaced with (C) methylimidos and (D) hydrogens.
  • 27
    • 33244458371 scopus 로고    scopus 로고
    • note
    • The location of the radical can be determined from changes in spin density that occur upon oxidation of the ferric complex. Oxidation of the ferric forms of E, F, G, H, and I results in the following changes in ligand spin density: 0.97, 0.97, -1.00, -0.70, -0.75. Thus, these systems are ferric hydroxides with ligand-based radicals. In contrast, J is an authentic Fe(IV) species. Oxidation of the ferric form of J results in a ligand spin density change of only -0.10.
  • 29
    • 33244476624 scopus 로고    scopus 로고
    • note
    • This possibility was recently examined using a combination of local density functional theory and Car-Parrinello molecular dynamics. The Fe(IV)-O and Fe(IV)-OH bond lengths (1.67 Å and 1.77 Å respectively) obtained with these methods are in good agreement with the values reported in Table 1. Both values are significantly shorter than the 1.86 Å Fe-O bond reported in the crystal structure of CAT-II. The Fe(III)OH form of CAT was not examined.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.