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Both Me3Al(TMP)Li and Me3Al(TMP)Li·THF adopt structures analogous to that of i-Bu3Al(TMP)Li·THF. See ref 11b for details
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3Al(TMP)Li·THF. See ref 11b for details.
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45
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57149092494
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We have also identified an energetically plausible intermediate, IM2′, which can be formed by the dissociation of HNMe2 from IM2 for IM2′, ΔErel, 6.9 kcal/mol and ΔGrel, 4.9 kcal/mol, both energies being relative to IM2
-
rel = -4.9 kcal/mol, both energies being relative to IM2).
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The prediction of accurate Gibbs free energy profiles for reactions in solution remains a challenge for quantum chemical methods, especially in cases in which solvent exchange (association and/or dissociation) takes place at the metal atom. However, favorable error cancelation is expected in the comparison of the similar transition states TS1-3
-
The prediction of accurate Gibbs free energy profiles for reactions in solution remains a challenge for quantum chemical methods, especially in cases in which solvent exchange (association and/or dissociation) takes place at the metal atom. However, favorable error cancelation is expected in the comparison of the similar transition states TS1-3.
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-
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51
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57149117023
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See Supporting Information
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See Supporting Information.
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52
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The structure of 7, reported independently, resulted from the reaction of TMP-aluminate 1 with N,N-diisopropylbenzamide (ref 22). Although not significantly different from ours, the reported structural parameters for 7 have slightly lower esd's.
-
The structure of 7, reported independently, resulted from the reaction of TMP-aluminate 1 with N,N-diisopropylbenzamide (ref 22). Although not significantly different from ours, the reported structural parameters for 7 have slightly lower esd's.
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