Structure of (Me2Cu)Li•3DME and its oligomers [(Me2Cu)Li•3DME]n (n=2-5): a theoretical study

The structures of monomeric lithium dimethylcuprate solvated by three 1,2-dimethoxyethane (DME) molecules (Me2Cu)Li center dot 3DME and its oligomers [(Me2Cu)Li center dot 3DME](n) (n = 2-5) in the gas phase were studied using the density functional theory. The structures of these systems are compared with that of (Me2Cu)Li center dot 3DME in the crystal. It is shown that numerous C-H center dot center dot center dot Cu and C-H center dot center dot center dot C hydrogen bonds, as well as C-H center dot center dot center dot H dihydrogen bonds between DME molecules, which solvate lithium cations, and corresponding dimethylcuprate anions significantly affect the formation and structure of these compounds in the gas and solid phases.