title: 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.
authors: Department of Chemistry and Chemical Biology Baker Laboratory, Cornell University, Ithaca, New York 14853-1301, United States.
authors: Alexander C
authors: AC
authors: Hoepker
authors: David B
authors: DB
authors: Collum
mesh_terms: D019281:Dimerization; D008958:Models, Molecular; D008968:Molecular Conformation; D011437:Propylamines / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D011437:Propylamines; C007442:diisopropylamine