Cuprophilicity, a still elusive concept: a theoretical analysis of the ligand-unsupported CuI–CuI interaction in two recently reported complexes

Abstract

Density functional theory (DFT) calculations explain the short ligand-unsupported Cu^I–Cu^I contact recently reported for the [CuL]⁺[CuCl₂]^– complex [L = 1,1′-bis(2-pyridyl)octamethylferrocene] by a strong electrostatic attraction (–64 kcal mol^–1) between the two moieties and rule out the initially suggested metallophilic interaction, but cuprophilicity might account for the dimerization occurring in a family of trimetallic complexes.