Structure, bonding, and asymmetric induction in (R,R)-2,3-dimethoxy-1,4-bis(dimethylamino)butane complexes with organolithium compounds: A semiempirical computational study

Add time:07/28/2019    Source:sciencedirect.com

Semiempirical PM3 calculations were performed on several organolithium complexes with (R,R)-2,3-dimethoxy-1,4-bis(dimethylamino)butane. The calculations showed that the ligand binding mode is dependent on the aggregation state of the organolithium, and may bind via the nitrogen atoms, oxygen atoms, or both. The complex with t-butyllithium exists as a monomer, while the complexes with several other organolithium compounds exist primarily as dimers. Complexes between the various chelated forms of butyllithium and propanal were examined in order to better understand the mechanism of asymmetric induction.

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