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83
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The dimeric structure has been reported by Gais and co-workers, see references [11a,d].
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All optimized structures were confirmed to have no negative frequency by frequency calculations. All transition structures were found to have only one negative eigenvalue, with the corresponding eigenvector involving the formation of the newly created C-C bonds. The transition states reported were shown to belong to the studied reaction by an intrinsic reaction coordinate IRC
-
All optimized structures were confirmed to have no negative frequency by frequency calculations. All transition structures were found to have only one negative eigenvalue, with the corresponding eigenvector involving the formation of the newly created C-C bonds. The transition states reported were shown to belong to the studied reaction by an intrinsic reaction coordinate (IRC).
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-1 by NBO analysis.
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116
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53849099487
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We also calculated the transition state for the racemization barrier of dimeric lithiated If to be 18.0 kcal mol-1 by the HF/6-31+G* method
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-1 by the HF/6-31+G* method.
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