title: Aggregation of alkyllithiums in tetrahydrofuran.
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.
authors.affiliation: Department of Chemistry, Fisk University, Nashville, Tennessee 37208, USA. lpratt@fisk.edu
authors.forename: Lawrence M
authors.initials: LM
authors.lastname: Pratt
authors.forename: Donald G
authors.initials: DG
authors.lastname: Truhlar
authors.forename: Christopher J
authors.initials: CJ
authors.lastname: Cramer
authors.forename: Steven R
authors.initials: SR
authors.lastname: Kass
authors.forename: Jason D
authors.initials: JD
authors.lastname: Thompson
authors.forename: James D
authors.initials: JD
authors.lastname: Xidos
mesh_terms: D005663:Furans / Q000737:chemistry*; D018020:Lithium Compounds / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D009942:Organometallic Compounds / Q000737:chemistry*; D012997:Solvents / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D005663:Furans; D018020:Lithium Compounds; D009942:Organometallic Compounds; D012997:Solvents; C018674:tetrahydrofuran