A Computational Study of Lithium Ketone Enolate Aggregation in the Gas Phase and in THF Solution.

[摘要]：The aggregation state of several lithium enolates were calcd. in the gas phase and in THF soln. by the B3LYP DFT and MP2 methods. The gas phase free energies of aggregate formation were underestimated by the DFT calcns., compared to those obtained by the G3MP2 method, although DFT did correctly predict the hexamer to be the major gas phase species. The DFT calcns. correctly predicted the tetramer to be the major species in THF, while MP2 underestimated the stability of the tetramer relative to the dimer.

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