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Computational studies of lithium diisopropylamide deaggregation.

ABSTRACT: 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.

SUBMITTER: Hoepker AC

PROVIDER: S-EPMC3184385 | biostudies-literature | 2011 Oct

REPOSITORIES: biostudies-literature

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Computational studies of lithium diisopropylamide deaggregation.

Hoepker Alexander C AC Collum David B DB

The Journal of organic chemistry 20110902 19

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 und ...[more]

PMID: 21888365

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