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Volumn 50, Issue 2, 2011, Pages 427-436

S K-edge X-Ray absorption spectroscopy and density functional theory studies of high and low spin {FeNO}7 thiolate complexes: Exchange stabilization of electron delocalization in {FeNO}7 and {FeO 2}8

Author keywords

[No Author keywords available]

Indexed keywords

DYES, REAGENTS, INDICATORS, MARKERS AND BUFFERS; FERROUS ION; FERROUS OXIDE; SULFUR; THIOL DERIVATIVE;

EID: 78651303834     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic1006378     Document Type: Article
Times cited : (37)

References (83)
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    • For complex I, a larger basis set was required to reproduce its experimental geometry
    • For complex I, a larger basis set was required to reproduce its experimental geometry.
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    • revision A.02; Gaussian, Inc.: Wallingford, CT
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    • Münck, E. and Kovacs, J. A. et al., unpublished results
    • Münck, E. and Kovacs, J. A. et al., unpublished results.
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    • note
    • eff. The oxidation states derived here do not include the effect of the LF.
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    • (1930) Phys. Rev. , vol.36 , pp. 0051-0056
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    • Unoccupied orbitals are used here to visualize the uncompensated occupied orbitals of opposite spin, which are strongly mixed because of spin polarization
    • Unoccupied orbitals are used here to visualize the uncompensated occupied orbitals of opposite spin, which are strongly mixed because of spin polarization.
  • 63
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    • note
    • The results for the pure functional BP86 are not presented because they do not reproduce the energy splitting and the intensity pattern of the pre-edge in the S K-edge XAS.
  • 65
    • 84907478769 scopus 로고    scopus 로고
    • note
    • 2 (β) because of exchange stabilization of the quintet final state on the Fe.
  • 66
    • 84907478770 scopus 로고    scopus 로고
    • note
    • Note that while the net charge donation from NO to Fe is larger in complex I (∼58%) than in complex II (∼45%), the NPA charge for complex I (1.8) is higher than complex II (1.5) because of differences in donation from the other ligands. This is consistent with the oxidation states estimated from the S K-edge energies in Supporting Information
  • 67
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    • note
    • 2and dxy orbitals.
  • 68
    • 84907478772 scopus 로고    scopus 로고
    • note
    • AFs at bottom of Scheme 3).
  • 72
    • 84907478773 scopus 로고    scopus 로고
    • note
    • xz) = 3 B + C.
  • 76
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    • note
    • 6], which have π back-bonding as in the FeNO complexes.
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    • note
    • 2orbitals (dependent on the ligand field of the Fe).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.