Calculation of the Solvation State of Organolithium Compounds: Effects of Basis Sets and Electron Correlation Methods

摘要

The free energies of successive solvation of organolithium species by THF ligands were examined by DFT and ab initio methods. The popular B3LYP method using three different basis sets, and the MPW1PW91/6-31+G(d) DFT method, were compared to MP2 calculations, and when possible, to the G3MP2 method. The DFT methods generally Underestimated the exergonic free energies of solvation compared to MP2 and G3MP2. (C) 2008 Wiley Periodicals, Inc. Int J Quantum Chem 109: 34-42, 2009