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The intermediacy and catalytic competency of Ir(III) dihydride complexes, derived from COD-bearing Ir(I) complexes and hydrogen gas, has strong literature precedent. See, for example, refs 3e and 5.
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All calculations were performed in Gaussian 09 (revision A.02). The M06 density functional was used in conjunction with the 6-31G∗ basis set for main group nonmetal atoms and the Stuttgart RSC effective core potential along with the associated basis set for Ir. Full details and references for all computational methods can be found in the SI.
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58
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84927938803
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note
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Scheme 4 shows the lowest energy binding modes only. Additional higher energy conformers of benzenesulfonamide binding to both catalysts are discussed in the SI.
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59
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Similarly to reference 32, Figures 2-4 consider the lowest energy conformers of substrate binding only. Higher energy binding modes are discussed in the SI.
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