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in press
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-, by criteria of bond energy and energy spread of the state manifold. See: F. Ogliaro, S. Cohen, N. Harris, S. de Visser, M. Filatov, S. Shaik, Angew. Chem., in press.
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Reaction Rates of Isotopic Molecules
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Mellander, L.1
Saunders Jr., W.H.2
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16
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33947474851
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Our program can calculate Bell corrections [ref. 15], Wigner corrections [ref. 15], and Eckart corrections. The latter correction uses the description in, H. S. Johnston, J. Heicklen, J. Chem. Phys. 1962, 66, 532-533.
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0028085491
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J. K. Atkinson, P. F. Hollenberg, C. Johnson, M.-H. Le Tadic, M. Newcomb, D. A. Putt, Biochemistry 1994, 33, 10630-10637. [1.04 ± 0.24 for racemic mixture of the probe, and 0.6-0.7 (±0.1) for the pure enatiomers (R,R)-1 and (S,S)-1] The data seem to show an apparent discrepancy between the C/A ratios for the racemic mixture vis à vis the pure enantiomers. However, the uncertainties of the data are of the same order as the discrepancy.
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18
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85163240804
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note
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The KIE on the C/A ratio is more reliable than the KIE values on the methyl/phenyl oxidation ratios which may reflect selective binding [ref. 5].
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19
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0032561001
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P. H. Toy, M. Newcomb, M. J. Coon, A. D. N. Vaz, J. Am. Chem. Soc. 1998, 120, 9718-9719.
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Vaz, A.D.N.4
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20
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85163237986
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note
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HS ≈ 1.
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21
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85163237132
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note
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3D ratio can be significantly different than unity, even if the KIE's are the same for the HS and LS path. We thank J. P. Jones for communicating this point.
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22
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0037742151
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D. Schröder, S. Shaik, H. Schwarz, Acc. Chem. Res. 2000, 35, 139-145.
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Schröder, D.1
Shaik, S.2
Schwarz, H.3
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23
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0032862092
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N. Harris, S. Shaik, D. Schröder, H. Schwarz, Helv. Chem. Acta 1999, 82, 1784-1797.
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Harris, N.1
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Schwarz, H.4
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