Aggregation of alkyllithiums in tetrahydrofuran

Lawrence M. Pratt, Donald G Truhlar, Chris Cramer, Steven R Kass, Jason D. Thompson, James D. Xidos

Research output: Contribution to journalArticlepeer-review

62 Scopus citations

Abstract

(Chemical Equation Presented) 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.

Original languageEnglish (US)
Pages (from-to)2962-2966
Number of pages5
JournalJournal of Organic Chemistry
Volume72
Issue number8
DOIs
StatePublished - Apr 13 2007

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