Aggregation of Alkyllithiums in Tetrahydrofuran
Pratt, L. M.; Truhlar, D. G.; Cramer, C. J.; Kass, S. R.; Thompson, J. D.;
Xidos, J. D.
J. Org. Chem. 2007, 72, 2962.
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.
To request a copy of this article, send e-mail to the Research Reports Coordinator at the Minnesota Supercomputer Institute (firstname.lastname@example.org). Please provide a mailing address and specify that you would like UMSI report 2007/23.