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Volumn 121, Issue 36, 1999, Pages 8277-8287

Reversible dioxygen binding to hemerythrin. 1. Electronic structures of deoxy- and oxyhemerythrin

Author keywords

[No Author keywords available]

Indexed keywords

HEMERYTHRIN; OXYGEN;

EID: 0033568346     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja990334s     Document Type: Article
Times cited : (72)

References (69)
  • 22
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    • note
    • 15 appear to indicate that this difference is less pronounced.
  • 31
    • 0344130613 scopus 로고    scopus 로고
    • note
    • χT curves.
  • 35
  • 43
    • 0345424275 scopus 로고    scopus 로고
    • note
    • H = 2.02, Fel-O-Fe2 = 110, and oxyHr, Fel-O = 1.85, Fe2-O = 1.88, Fe2-Oa = 2.00, Oa-Ob = 1.41, Fel-O-Fe2 = 125, Fe2-Oa-Ob = 116.
  • 45
    • 0000661804 scopus 로고    scopus 로고
    • The local coordinate systems on each Fe center are defined by the principal axes of the respective D tensors that were calculated as described. Neese, F.; Solomon, E. I. Inorg. Chem. 1998, 37, 6568.
    • (1998) Inorg. Chem. , vol.37 , pp. 6568
    • Neese, F.1    Solomon, E.I.2
  • 47
    • 0345424273 scopus 로고    scopus 로고
    • note
    • The relative energies of the Fe d-based MOs (Figure 2, Table 2) and the corresponding LF excited states (Table 1) differ substantially, indicating that electronic relaxation effects upon excitation are important.
  • 51
    • 0345424271 scopus 로고
    • Thesis, Stanford University
    • Reem, R. C. Thesis, Stanford University, 1986.
    • (1986)
    • Reem, R.C.1
  • 53
    • 0344130609 scopus 로고    scopus 로고
    • note
    • 47 and oxo-bridged diferric complexes. Changing these values within reasonable limits did not significantly affect the fitted values of the other force constants.
  • 54
    • 0001229823 scopus 로고
    • -1, and the force constant obtained for the Fe-O stretch is k(Fe-O) = 3.00 mdyn/Å, indicating that the relatively low frequency of v(Fe-O) in oxyHr reflects a weak Fe-O bond. Czernuszewicz, R. S.; Sheats, J. E.; Spiro, T. G. J. Am. Chem. Soc. 1987, 26, 2063.
    • (1987) J. Am. Chem. Soc. , vol.26 , pp. 2063
    • Czernuszewicz, R.S.1    Sheats, J.E.2    Spiro, T.G.3
  • 65
    • 0344562159 scopus 로고    scopus 로고
    • note
    • The coordinates of the Oa, Ob, μ-O, and H atoms were reoptimized with the remainder of the model kept frozen.
  • 66
    • 0344993154 scopus 로고    scopus 로고
    • note
    • -1 arises from large antiferromagnetic coupling in the corresponding excited states and involves oxo p orbitals that are oriented perpendicular to the hydrogen bond in oxyHr and thus should not be strongly affected by this interaction.
  • 68
    • 0344993153 scopus 로고    scopus 로고
    • note
    • 62 exchange coupling arises from a net stabilization of the singlet ground state through second-order configuration interaction with metal-to-metal and double CT excited states.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.