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Volumn 38, Issue 23, 1999, Pages 3510-3512

On the 'rebound' mechanism of alkane hydroxylation by cytochrome P450: Electronic structure of the intermediate and the electron transfer character in the rebound step

Author keywords

Alkane hydroxylations; C H activation; CytoChrome P450; Density functional calculations; Enzyme catalysis

Indexed keywords

CYTOCHROME P450;

EID: 0033521186     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/(sici)1521-3773(19991203)38:23<3510::aid-anie3510>3.0.co;2-%23     Document Type: Article
Times cited : (92)

References (27)
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    • Electromers are electronic isomers which possess the same atom connectivity, but differ in their electron occupation. For a discussion of this term and its historic connotation, see: H. Zuilhoff, J. P. Dinnocenzo, A. C. Reddy, S. Shaik, J. Phys. Chem. 1996, 100, 15774.
    • (1996) J. Phys. Chem. , vol.100 , pp. 15774
    • Zuilhoff, H.1    Dinnocenzo, J.P.2    Reddy, A.C.3    Shaik, S.4
  • 14
    • 0004254735 scopus 로고    scopus 로고
    • Schrodinger, Inc. Portland, OR
    • JAGUAR 3.5, Schrodinger, Inc. Portland, OR, 1998.
    • (1998) JAGUAR 3.5
  • 15
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    • a) A. D. Becke, Phys. Rev. A 1988, 38, 3098; J. P. Perdew, Phys. Rev. B 1986, 33, 8822;
    • (1988) Phys. Rev. A , vol.38 , pp. 3098
    • Becke, A.D.1
  • 16
    • 5944261746 scopus 로고
    • a) A. D. Becke, Phys. Rev. A 1988, 38, 3098; J. P. Perdew, Phys. Rev. B 1986, 33, 8822;
    • (1986) Phys. Rev. B , vol.33 , pp. 8822
    • Perdew, J.P.1
  • 18
    • 27344448074 scopus 로고
    • LACV3P is a triple-zeta contraction of LACVP tested in ref. [9]
    • LACVP: J. P. Hay, W. R. Wadt, J. Chem. Phys. 1985, 82, 299. LACV3P is a triple-zeta contraction of LACVP tested in ref. [9].
    • (1985) J. Chem. Phys. , vol.82 , pp. 299
    • Hay, J.P.1    Wadt, W.R.2
  • 19
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    • note
    • x2 y1 depending on the coordinate system) in the porphyrin plane.
  • 23
    • 85080596328 scopus 로고    scopus 로고
    • note
    • 3A″ is already saturated, having one bond to the iron and another bond to hydrogen. Following the oxidation state formalism, this electron comes from the alkyl group.
  • 26
    • 0032538786 scopus 로고    scopus 로고
    • H. Aissaoui, R. Bachmann, A. Schweiger, W.-D. Woggon, Angew. Chem. 1998, 110, 3191; Angew. Chem. Int. Ed. 1998, 37, 2998.
    • (1998) Angew. Chem. Int. Ed. , vol.37 , pp. 2998


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.