Pratt Lawrence M, Truhlar Donald G, Cramer Christopher J, Kass Steven R, Thompson Jason D, Xidos James D
Department of Chemistry, Fisk University, Nashville, Tennessee 37208, USA.
J Org Chem. 2007 Apr 13;72(8):2962-6. doi: 10.1021/jo062557o. Epub 2007 Mar 15.
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.
采用密度泛函理论研究了几种烷基锂化合物在与每个锂原子配位的四氢呋喃分子形成的簇中的溶剂化数和聚集状态。然后我们进行了微溶剂化近似，并通过与气相中溶剂分子聚集的自由能来近似溶剂化的体相自由能。计算结果的趋势与现有的实验数据合理吻合。
