Author(s): Pratt LM, Truhlar DG, Cramer CJ, Kass SR, Thompson JD,
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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.
This article was published in J Org Chem
and referenced in Organic Chemistry: Current Research