LAUSR

New hemi-cage compounds with the formula Pd2(L1)2(L2)2 (L1 = ditopic pyridine ligand, L2 = bpy or TMEDA) have been synthesized and characterized by spectroscopic methods, X-ray crystallography and electronic structure methods. The host–guest chemistry of these new structures, with naphthoquinone as a guest, reveals the key role of the host shape and flexibility on competitive binding processes. The influence of counteranions, solvent and non-covalent interactions to binding were quantified by Density Functional Theory calculations. Together, this study provides new insights into the concept of pre-organized guest binding when applied to charged, coordination-assembled hosts.