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Volumn 103, Issue 8, 1999, Pages 1363-1367

Theoretical studies of low-spin six-coordinate iron(III) porphyrins relevant to cytochromes b: Variable electronic configurations, ligand noninnocence, and macrocycle ruffling

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0001691739     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9830124     Document Type: Article
Times cited : (70)

References (24)
  • 1
    • 0001215319 scopus 로고
    • Dolphin, D., Ed.; Academic Press: New York
    • (a) Mathews, F. S.; Czerwinsky, E. W.; Argos, P. In The Porphyrins; Dolphin, D., Ed.; Academic Press: New York, 1979; Vol VII, p 108.
    • (1979) The Porphyrins , vol.7 , pp. 108
    • Mathews, F.S.1    Czerwinsky, E.W.2    Argos, P.3
  • 16
    • 16644391655 scopus 로고    scopus 로고
    • note
    • The ADF Program system was obtained from Scientific Computing and Modelling, Department of Theoretical Chemistry, Vrije Universiteit, 1081 HV Amsterdam, The Netherlands. For details of basis sets, grids for numerical integrations, etc., the reader is referred to the program manual obtainable from this source.
  • 17
    • 0001011727 scopus 로고    scopus 로고
    • For a recent review focusing on DFT calculations on porphyrins, see: Ghosh, A. Acc. Chem. Res. 1998, 31, 189.
    • (1998) Acc. Chem. Res. , vol.31 , pp. 189
    • Ghosh, A.1
  • 18
    • 16644396397 scopus 로고    scopus 로고
    • note
    • For instance, DFT prefers low- or intermediate-spin states for some five-coordinate iron(III) porphyrins, for which high-spin states are expected.
  • 20
    • 0000020067 scopus 로고
    • Biological Magnetic Resonance; Berliner, L. J., Reuben, J., Eds.; Plenum Press: New York
    • Walker, F. A.; Simonis, U. In Biological Magnetic Resonance; Berliner, L. J., Reuben, J., Eds.; NMR of Paramagnetic Molecules; Plenum Press: New York, 1993; Vol. 12, pp 133-274.
    • (1993) NMR of Paramagnetic Molecules , vol.12 , pp. 133-274
    • Walker, F.A.1    Simonis, U.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.