Abstract
The structures of lithium dienediolates of methyl substituted 2-butenoic acids in ether solution have been studied at PM3 semiempirical level by means of two approaches: the continuum model and the implicit solvation. This study reveals the importance of including three ether molecules for each lithium atom to obtain structures for these species that are in good agreement with the chemical reactivity and 13C NMR spectral data.
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