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Volumn 42, Issue 20, 2003, Pages 6489-6496

EPR spectroscopy of [Fe2O2(5-Et3-TPA) 2]3+: Electronic origin of the unique spin-Hamiltonian parameters of the Fe2III,IVO2 diamond core

Author keywords

[No Author keywords available]

Indexed keywords

IRON DERIVATIVE; OXYGEN DERIVATIVE; DIAMOND;

EID: 0141646599     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic034170z     Document Type: Article
Times cited : (11)

References (40)
  • 11
    • 0141769698 scopus 로고    scopus 로고
    • note
    • 3+ complex.
  • 14
    • 0141546391 scopus 로고    scopus 로고
    • note
    • 2 plane and the x-axis coincides with the Fe-Fe vector.
  • 15
    • 0034645324 scopus 로고    scopus 로고
    • -1 (Schultz, C. E., et al. Biochemistry 1984, 23, 4743-4754).
    • (2000) Inorg. Chem. , vol.39 , pp. 5306-5317
    • Grapperhaus1
  • 16
  • 20
    • 0141434664 scopus 로고    scopus 로고
    • note
    • Differences in spectral line widths could be simulated by addition of a nitrogen superhyperfine coupling term to the spin-Hamiltonian, although this was just as easily accounted for by field-dependent broadening, meaning that little information regarding the nature of nitrogen contributions to the SOMOs could be extracted from the data. For this reason, the spectra were fit using different line widths for each spectral resonance.
  • 21
    • 0141769697 scopus 로고    scopus 로고
    • note
    • -1.
  • 22
    • 0141546392 scopus 로고    scopus 로고
    • note
    • EPR spectra are insensitive to the sign of superhyperfine tensor values.
  • 25
    • 0141769679 scopus 로고    scopus 로고
    • note
    • 2* sets of orbitals to a member of the e set of orbitals.
  • 26
    • 0141434646 scopus 로고    scopus 로고
    • note
    • The (+) and (-) notation refers to relative phases of orbitals in the (x,y,z) molecular coordinate system. For the Fe-based orbitals, (+) also indicates gerade inversion symmetry, while (-) is ungerade.
  • 29
    • 0141769696 scopus 로고    scopus 로고
    • note
    • y are used for clarity of discussion.
  • 30
    • 0141434662 scopus 로고    scopus 로고
    • note
    • 2* electronic transition energies are overestimated by calculation. The calculated value is 43% greater than the experimental for yz(-) → yz(+), while for xz(+) → xz(-) the calculated energy is 39% greater than experiment.
  • 31
    • 0141546375 scopus 로고    scopus 로고
    • note
    • 2* transition energies, the poor correlation between calculated and experimental g-matrices prior to scaling, and overestimation of the oxygen superhyperfine tensor, in the unscaled BP86 DFT calculation. Each of these correlations improves upon covalency scaling.
  • 33
    • 0141657699 scopus 로고    scopus 로고
    • note
    • y are used for clarity of discussion.
  • 34
    • 0141546376 scopus 로고    scopus 로고
    • note
    • x values is small and is due to the assumptions described above for calculating the g-matrix.
  • 36


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.