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CCDC-680526 contains the supplementary crystallographic data for compound 12. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre viawww.ccdc.cam.ac.uk/data_request/cif.
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CCDC-680527 contains the supplementary crystallographic data for compound 16a. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre viawww.ccdc.cam.ac.uk/data_request/cif.
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CCDC-680527 contains the supplementary crystallographic data for compound 16a. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre viawww.ccdc.cam.ac.uk/data_request/cif.
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49349103034
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Geometry optimizations were carried out employing the LANL2DZ ECP for Cr and the 6-3IG* basis set for the rest of the atoms. Single-point energy calculations at the stationary points were carried out by employing the 6-311++G** basis set for H, C, O, and Si and again the LANL2DZ basis set for Cr. Solvation free energy was calculated by employing the SRCF PCM model. See the Supporting Information for further details.
-
Geometry optimizations were carried out employing the LANL2DZ ECP for Cr and the 6-3IG* basis set for the rest of the atoms. Single-point energy calculations at the stationary points were carried out by employing the 6-311++G** basis set for H, C, O, and Si and again the LANL2DZ basis set for Cr. Solvation free energy was calculated by employing the SRCF PCM model. See the Supporting Information for further details.
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43
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49349102212
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The seven-membered ring could also be formed by an endo insertion of the triple bond in the chromium tetracarbonyl complex. This route was also studied, and the transition state for the endo insertion turned out to be 6.5 kcal mol-1 to higher energy than the transition state of the exo insertion gas-phase Gibbs free energy with the smaller basis set combination, Therefore, this route was discarded
-
-1 to higher energy than the transition state of the exo insertion (gas-phase Gibbs free energy with the smaller basis set combination). Therefore, this route was discarded.
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44
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84962385341
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-1. Therefore, for system A the reaction pathway initiated by the CO dissociation will be favoured. See (a) Sumimoto, M.; Iwane, N.; Takahama, T.; Sakaki, J. Am. Chem. Soc 2004, 126, 10457-10471, See the Supporting Information for further details.
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-1. Therefore, for system A the reaction pathway initiated by the CO dissociation will be favoured. See (a) Sumimoto, M.; Iwane, N.; Takahama, T.; Sakaki, J. Am. Chem. Soc 2004, 126, 10457-10471, See the Supporting Information for further details.
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