Abstract
Density functional theory calculations were used to examine the formation of lithium halide and lithium alkoxide mixed aggregates with halomethyllithium carbenoids. These mixed aggregates may be the important intermediates in carbenoid reactions where lithium halides are formed as byproducts, or when the mixture has been exposed to small amounts of air. The calculations showed that in the gas phase and in THF solution, mixed dimers, trimers, and tetramers may coexist with free lithium carbenoids, depending on the lithium salt. The calculations also indicated that mixed aggregates may influence the activation free energies of cyclopropanation reactions of lithium carbenoids.
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