메뉴 건너뛰기




Volumn 128, Issue 10, 2006, Pages 3445-3458

Effects of thioether substituents on the O2 reactivity of β-diketiminate-Cu(I) complexes: Probing the role of the methionine ligand in copper monooxygenases

Author keywords

[No Author keywords available]

Indexed keywords

AMINES; NITROGEN COMPOUNDS; NUCLEAR MAGNETIC RESONANCE; OXIDATION; PROTEINS;

EID: 33644952526     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja057745v     Document Type: Article
Times cited : (112)

References (116)
  • 3
    • 84902417564 scopus 로고    scopus 로고
    • McCleverty, J. A., Meyer, T. J., Eds.; Elsevier: Amsterdam
    • (c) Itoh, S. In Comprehensive Coordination Chemistry II; McCleverty, J. A., Meyer, T. J., Eds.; Elsevier: Amsterdam, 2004; Vol. 8, pp 369-393.
    • (2004) Comprehensive Coordination Chemistry II , vol.8 , pp. 369-393
    • Itoh, S.1
  • 5
    • 0007979484 scopus 로고    scopus 로고
    • Bertini, I., Sigel, A., Sigel, H., Eds.; Marcell Dekker: New York, Chapter 15
    • (e) Halcrow, M. A.; Knowles, P. F.; Phillips, S. E. V. In Handbook on Metalloproteins; Bertini, I., Sigel, A., Sigel, H., Eds.; Marcell Dekker: New York, 2001; Chapter 15, pp 709-762.
    • (2001) Handbook on Metalloproteins , pp. 709-762
    • Halcrow, M.A.1    Knowles, P.F.2    Phillips, S.E.V.3
  • 18
    • 84902435287 scopus 로고    scopus 로고
    • McCleverty, J. A., Meyer, T. J., Eds.; Elsevier: Amsterdam
    • (b) Halcrow, M. A. In Comprehensive Coordination Chemistry II; McCleverty, J. A., Meyer, T. J., Eds.; Elsevier: Amsterdam, 2004; Vol. 8, pp 395-436.
    • (2004) Comprehensive Coordination Chemistry II , vol.8 , pp. 395-436
    • Halcrow, M.A.1
  • 48
    • 33644945246 scopus 로고    scopus 로고
    • note
    • -.
  • 51
    • 33644962506 scopus 로고    scopus 로고
    • Ph.D. Thesis, University of Minnesota
    • Aspects of this work are reported in: Aboelella, N. W. Ph.D. Thesis, University of Minnesota, 2005.
    • (2005)
    • Aboelella, N.W.1
  • 58
    • 33644951723 scopus 로고    scopus 로고
    • note
    • From a search of the Cambridge Crystallographic Database, CSDversion 5.26 (November 2004). Values for Cu(II) systems are based on 92 structures and 217 Cu-S distances; for Cu(I) systems, they are based on 109 structures and 344 Cu-S distances.
  • 63
    • 0000994687 scopus 로고    scopus 로고
    • Similar "intermolecular" coordination of thioether groups in oligomeric Cu(I) complexes has been reported. See: (a) Yim, H. W.; Tran, L. M.; Pullen, E. E.; Rabinovich, D. Inorg. Chem. 1999, 38, 6234.
    • (1999) Inorg. Chem. , vol.38 , pp. 6234
    • Yim, H.W.1    Tran, L.M.2    Pullen, E.E.3    Rabinovich, D.4
  • 70
    • 33644946116 scopus 로고    scopus 로고
    • note
    • iPr,SRCu in THF also change upon cooling (data not shown), consistent with the hypothesis of equilibria between multiple species in solution. These data do not allow structural assignments to be determined, however.
  • 77
    • 33644938596 scopus 로고    scopus 로고
    • note
    • Occupation numbers of 1.00 and 1.00 correspond to a pure Cu(II)-superoxo mesomer, while 2.00 and 0.00 correspond to a pure Cu(III)-peroxo mesomer. Occupation numbers between these two extremes provide a quantitative measure of the point at which structures lie along the continuum between these mesomers.
  • 84
    • 0002687567 scopus 로고    scopus 로고
    • solv is computed to be 3.5 kcal/mol higher for the bis(μ-oxo) than the peroxo isomer, an error versus BLYP of 12.8 kcal/mol. This is consistent with the predictions from refs 48b and c that 5-7 kcal/mol of error should be expected per 10% Hartree-Fock (HF) exchange present in the hybrid functional (B3LYP contains 20% HF exchange), (a) Flock, M.; Pierloot, K. J. Phys. Chem. A 1999, 103, 95.
    • (1999) J. Phys. Chem. A , vol.103 , pp. 95
    • Flock, M.1    Pierloot, K.2
  • 88
    • 33644934556 scopus 로고    scopus 로고
    • note
    • trans = -40 eu.
  • 90
    • 33644934374 scopus 로고    scopus 로고
    • note
    • Note that this reaction is performed at -80 °C, not at 80 °C as stated in ref 25.
  • 91
    • 33644942521 scopus 로고    scopus 로고
    • note
    • This yield assumes no chloride incorporation in the backbone, although it is indicated by X-ray crystallography.
  • 92
    • 84977289324 scopus 로고
    • An empirical correction for absorption anisotropy. Blessing, R. Acta Crystallogr. 1995, A51, 33.
    • (1995) Acta Crystallogr. , vol.A51 , pp. 33
    • Blessing, R.1
  • 93
    • 0042874214 scopus 로고    scopus 로고
    • Bruker Analytical X-ray Systems: Madison, WI
    • SAINT V6.2; Bruker Analytical X-ray Systems: Madison, WI, 2001.
    • (2001) SAINT V6.2
  • 95
    • 0004150157 scopus 로고    scopus 로고
    • Bruker Analytical X-ray Systems: Madison, WI
    • SHELXTL V6.10; Bruker Analytical X-ray Systems: Madison, WI, 2000.
    • (2000) SHELXTL V6.10
  • 96
    • 33644945075 scopus 로고    scopus 로고
    • note
    • Data were collected at APS ChemMatCARS 15-ID-C.
  • 99
    • 0347095360 scopus 로고    scopus 로고
    • Schrodinger, LLC: Portland, OR
    • Jaguar 5.0; Schrodinger, LLC: Portland, OR, 2002.
    • (2002) Jaguar 5.0
  • 111
    • 33644958408 scopus 로고    scopus 로고
    • note
    • 2-peroxo)dicopper(II) complexes. For discussion of CASPT2 versus DFT methods in these systems, see ref 48.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.