The dimers of dicoordinated Cu(I) complexes of the type [CuXL], where X- =
Cl-, Br-, I-, or CN- and L is a neutral ligand such as NH3, PH3, or CNCH3,
have been studied by means of ab initio and density functional calculations
. The performance of density functional calculations using the hybrid B3LYP
method has been compared with MP2 results. Ligand and conformational effec
ts are analyzed for two types of dimers, notably those in which the monomer
s retain their linear conformation and associate through Cu-Cu contacts and
those in which the X ligands act as bridges resulting in tricoordination o
f each Cu atom and a rhombic Cu2X2 core. (C) 2002 John Wiley & Sons, Inc.