Journal
JOURNAL OF ORGANIC CHEMISTRY
Volume 76, Issue 19, Pages 7985-7993Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jo2015642
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Funding
- NIGMS NIH HHS [R37 GM039764, R01 GM039764, R37 GM039764-24, GM39764] Funding Source: Medline
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Density functional theory computations [MP2/6-31G-(d)//B3LYP/6-31G (d)] on the deaggregation of lithium diisopropylamide (LDA) dimer solvated by two tetrahydrofuran ligands to give the corresponding trisolvated monomer show eight structurally distinct minima. The barriers to exchange are comparable to those expected from experimental studies showing rate-limiting deaggregations. The role of conformational isomerism in deaggregation and the extent that deaggregation rates dictate LDA reactivity under synthetically important conditions are considered.
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