Aggregation of alkyllithiums in tetrahydrofuran

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

doi:10.1021/jo062557o

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 journal › Article › peer-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 language	English (US)
Pages (from-to)	2962-2966
Number of pages	5
Journal	Journal of Organic Chemistry
Volume	72
Issue number	8
DOIs	https://doi.org/10.1021/jo062557o
State	Published - Apr 13 2007

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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.",

author = "Pratt, {Lawrence M.} and Truhlar, {Donald G} and Chris Cramer and Kass, {Steven R} and Thompson, {Jason D.} and Xidos, {James D.}",

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AU - Pratt, Lawrence M.

AU - Truhlar, Donald G

AU - Cramer, Chris

AU - Kass, Steven R

AU - Thompson, Jason D.

AU - Xidos, James D.

PY - 2007/4/13

Y1 - 2007/4/13

N2 - (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.

AB - (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.

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