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Volumn 128, Issue 41, 2006, Pages 13515-13528

Octahedral non-heme oxo and non-oxo Fe(IV) complexes: An experimental/theoretical comparison

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; INFRARED SPECTROSCOPY; IRON COMPOUNDS; MOLECULAR STRUCTURE; MOSSBAUER SPECTROSCOPY; OXIDATION;

EID: 33750077789     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja063590v     Document Type: Article
Times cited : (39)

References (61)
  • 5
    • 33645864951 scopus 로고    scopus 로고
    • See the following special issue dedicated to Fe(IV) chemistry: Ghosh, A. J. Inorg. Biochem. 2006, 100, 419.
    • (2006) J. Inorg. Biochem. , vol.100 , pp. 419
    • Ghosh, A.1
  • 38
    • 33750037743 scopus 로고    scopus 로고
    • note
    • eff = 9.6 and 4.3). It is also possible that these signals arise from a weakly coupled dimer of spin 5/2 centers, though preliminary simulations are not conclusive. A Q-band spectrum of this species was also measured, but the general shape of the spectrum is the same.
  • 41
    • 33750066460 scopus 로고    scopus 로고
    • note
    • An alternative proposal is that one species is five-coordinate, but this should lead to a much larger quadrupole splitting whereas the quadrupole splittings observed are similar to those of the six-coordinate species 2red and 3red.
  • 42
    • 33750085137 scopus 로고    scopus 로고
    • note
    • The A and D values determined in this fit are not unambiguously defined and should he considered to he approximately correct.
  • 44
    • 33750040398 scopus 로고    scopus 로고
    • note
    • In this case, it was found to be necessary to perform the oxidation at -40 °C and in a glassy carbon vessel to prevent decomposition.
  • 45
    • 33750036519 scopus 로고    scopus 로고
    • note
    • -1, E/D = 0.33 (the rhombic limit) is also possible. In this case, the A values change to {-28.4, -16.0, -.3.6} T.
  • 46
    • 33750041491 scopus 로고    scopus 로고
    • note
    • The calculations were performed using two different basis sets of double-ζ and triple-ζ quality. Though changing the basis set results only in minor differences in the resulting geometries, for practical purposes, the results of only the triple-ζ calculations shall be used in our discussion.
  • 49
    • 0001175609 scopus 로고
    • Lever, A. B. P., Gray, H. B., Eds.; VCH: Weinheim
    • Debrunner, P. G. In Iron Porphyrins Part III; Lever, A. B. P., Gray, H. B., Eds.; VCH: Weinheim, 1989; Vol. III, pp 137.
    • (1989) Iron Porphyrins Part III , vol.3 , pp. 137
    • Debrunner, P.G.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.