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These limited basis-set effects have been shown on simple model systems, see
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For examples of transition states for the protonation of organolithium derivatives, see: a) M. L. McKee, J. Am. Chem. Soc. 1987, 109, 559-565;
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Note that the ideal trajectory for the protonation of an sp2 carbanion does not seem to be known
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To keep this paper focused on the key points, we did not examine the deprotonation of 3A into 3ALi. Therefore, the energy barrier associated with this step is not known and could play a role in the overall kinetics of the reaction.
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To keep this paper focused on the key points, we did not examine the deprotonation of 3A into 3ALi. Therefore, the energy barrier associated with this step is not known and could play a role in the overall kinetics of the reaction.
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