Aggregation of alkyllithiums in tetrahydrofuran.
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.
Pratt
Lawrence M
LM
Department of Chemistry, Fisk University, Nashville, Tennessee 37208, USA. lpratt@fisk.edu
Truhlar
Donald G
DG
Cramer
Christopher J
CJ
Kass
Steven R
SR
Thompson
Jason D
JD
Xidos
James D
JD
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
D005663:Furans; D018020:Lithium Compounds; D009942:Organometallic Compounds; D012997:Solvents; C018674:tetrahydrofuran