Supramolecular solvatochromism: mechanistic insight from crystallography, spectroscopy and theory.

A solvatochromic dinuclear copper(ii) metallocycle effectively traps tetrahydrofuran, diethyl ether and pentane significantly above their boiling points. X-ray crystallography, EPR and UV-visible spectroscopy were used to delineate an empirical relationship between the guest-induced structural perturbation of the metallocycle, the ligand field splitting parameter Δ (νmax), and the EPR g-values of the inclusion compounds, thereby elucidating the solvatochromic mechanism.