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The term substitution is used here as a broad and accurate description of bonding involving the metal and ligand with the C-H bond. This term encompasses so-called metathesis.
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(a) The term "substitution" is used here as a broad and accurate description of bonding involving the metal and ligand with the C-H bond. This term encompasses so-called "metathesis".
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15
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The ALMO-EDA values in Table 1 have minimal basis-set and functional dependence. See Tables S1 and S3 in the SI for B3LYP/6-311++G(d,p) and M06/6-31G(d,p) comparisons.
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(d) The ALMO-EDA values in Table 1 have minimal basis-set and functional dependence. See Tables S1 and S3 in the SI for B3LYP/6-311++G(d,p) and M06/6-31G(d,p) comparisons.
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33750300012
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For Ru-X substitution TSs, see: For Ir-X substitution TSs, see: a
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For Ir-X substitution TSs, see: (a) Tenn, W. J., III; Young, K. J. H.; Oxgaard, J.; Nielsen, R. J.; Goddard, W. A., III; Periana, R. A. Organometallics 2006, 25, 5173. For Ru-X substitution TSs, see:
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5X)Me complexes.
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5X)Me complexes.
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0037471658
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For W-X substitution TSs, see: f
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For W-X substitution TSs, see: (f) Webster, C. E.; Fan, Y.; Hall, M. B.; Kunz, D.; Hartwig, J. F. J. Am. Chem. Soc. 2003, 125, 858.
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