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

Abstract

The structures of monomeric lithium dimethylcuprate solvated by three 1,2-dimethoxyethane (DME) molecules (Me2Cu)Li · 3DME and its oligomers [(Me2Cu)Li · 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 · 3DME in the crystal. It is shown that numerous C-H…Cu and C-H…C hydrogen bonds, as well as C-H…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.