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Volumn , Issue 3, 1999, Pages 399-410

A theoretical study of electronic factors affecting hydroxylation by model ferryl complexes of cytochrome P-450 and horseradish peroxidase

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EID: 0042042068     PISSN: 03009580     EISSN: None     Source Type: Journal    
DOI: 10.1039/a809385g     Document Type: Article
Times cited : (81)

References (80)
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    • (b) for the elucidation of the hydroxylation mechanism in amine oxidation, see: J. P. Dinnocenzo, S. B. Karki and J. P. Jones, J. Am. Chem. Soc., 1993, 115, 7111; S. B. Karki, J. P. Dinnocenzo, J. P. Jones and K. R. Korezkwa, J. Am. Chem. Soc., 1995, 117, 3658.
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    • (b) for the elucidation of the hydroxylation mechanism in amine oxidation, see: J. P. Dinnocenzo, S. B. Karki and J. P. Jones, J. Am. Chem. Soc., 1993, 115, 7111; S. B. Karki, J. P. Dinnocenzo, J. P. Jones and K. R. Korezkwa, J. Am. Chem. Soc., 1995, 117, 3658.
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    • and references cited therein
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    • note
    • 3), using FT97 and BP86 with a Wachters basis set on Fe, 6-31G* on O, N (ligand), and N (ring) and STO-3G for C, H (or 6-31G** for H). The basis sets have been abandoned for computer time economy, and FT97 has been waived in favor of the more standard BP86 functional. We note though that these computations gave very similar results to the ones presented in the present paper.
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    • For a Ru analog of type-(II) ferryls. see: J. T. Groves and K. H. Anh, Inorg Chem., 1987, 23, 3831.
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    • note
    • The sextet high-spin state (S= 5/2) was computed at two different geometries and found to be higher than the states shown in Fig. 8 here. In any event, the energy of the S = 5/2 state will not change any of the arguments.
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    • - ligand in a fenced prophyrin in ref. 8
    • - ligand in a fenced prophyrin in ref. 8.
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    • See, M. Filatov and S. Shaik, J. Chem. Phys., 1999, 110, 116; M. Filatov and S. Shaik, Chem. Phys. Lett., 1998, 288, 689.
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    • See, M. Filatov and S. Shaik, J. Chem. Phys., 1999, 110, 116; M. Filatov and S. Shaik, Chem. Phys. Lett., 1998, 288, 689.
    • (1998) Chem. Phys. Lett. , vol.288 , pp. 689
    • Filatov, M.1    Shaik, S.2


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