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Volumn 125, Issue 13, 2003, Pages 3967-3979

Molecular and electronic structures of iron complexes containing N,S-coordinated, open-shell o-iminothionebenzosemiquinonate(1-) π radicals

Author keywords

[No Author keywords available]

Indexed keywords

LIGANDS;

EID: 0037414278     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja021409m     Document Type: Article
Times cited : (62)

References (29)
  • 9
    • 0004150157 scopus 로고
    • version 5; Siemens Analytical x-ray Instruments, Inc.: Madison, WI
    • ShelXTL, version 5; Siemens Analytical X-ray Instruments, Inc.: Madison, WI, 1994.
    • (1994) ShelXTL
  • 10
    • 0004283944 scopus 로고
    • Universität Göttingen: Göttingen, Germany
    • Sheldrick, G. M. SADABS; Universität Göttingen: Göttingen, Germany, 1994.
    • (1994) SADABS
    • Sheldrick, G.M.1
  • 24
    • 0242612687 scopus 로고    scopus 로고
    • note
    • Mixing of the two ground-state and excited-state spin doublets that result from the spin coupling of three local spin doublets is assumed to be vanishing because of the unmeasurable large exchange splitting the spin system. This assumption is conservative in the sense that spin contributions from the radicals would render larger intrinsic g anisotropies of the low-spin iron(III), which, on the other hand, would induce much larger anisotropic A tensor components than the observed one because of an "unquenched" orbital moment.
  • 27
    • 0242696802 scopus 로고    scopus 로고
    • note
    • The best solution in the model of Griffith and Taylor is obtained with Δ/λ = 20.7 and |V/λ| = 9.8. The resulting A tensor would be proportional to (-0.03, -0.88, -0.13) if the hole is in the xz orbital; the corresponding EFG tensor would also have its major component in the y direction.


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