Aggregation of alkyllithiums in tetrahydrofuran

J Org Chem. 2007 Apr 13;72(8):2962-6. doi: 10.1021/jo062557o. Epub 2007 Mar 15.

Abstract

Density functional theory was used to examine the solvation number and aggregation state of several alkyllithium compounds in clusters with tetrahydrofuran molecules coordinated to each lithium atom. We then made the microsolvation approximation and approximated the bulk free energy of solvation by the free energy of clustering with solvent molecules in the gas phase. The trends in the computed results are in reasonable agreement with the available experimental data.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Furans / chemistry*
  • Lithium Compounds / chemistry*
  • Models, Chemical
  • Models, Molecular
  • Organometallic Compounds / chemistry*
  • Solvents / chemistry*
  • Thermodynamics

Substances

  • Furans
  • Lithium Compounds
  • Organometallic Compounds
  • Solvents
  • tetrahydrofuran