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0011445203
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note
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Due to the small size and low quality of the single crystals for 4, the diffractometer could not collect enough reflection data (reflection/parameter ratio 3.0) even though the R value and GOF (R = 0.073, GOF = 1.87) were reasonable. Therefore, we have avoided detailed discussion concerning the bond distances and angles, except for the Pd-Co bond and the overall structure of 4.
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13CO labeling experiment.
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39
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note
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The localized orbitals obtained from the RHF orbitals are qualitatively the same as the those based on the Kohn-Sham orbitals.
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0011393294
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4 the structure with a Co-O interaction is more stable than that with an agostic interaction. This is true in the Pd-Co complex. The structure with the Co-O interaction is 4 kcal/mol more stable than 9a. However, the transition state for the acetyl migration is not connected to it, and therefore we omitted it in discussions.
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45
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0011446714
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3 in good yield, but no insertion product was obtained.
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