Abstract:A flexible macrocyclic ligand with two tridentate {CNC} compartments can host two Cu ions in reversibly interconvertible states, Cu I Cu I (1) and mixed-valent Cu 1.5 Cu 1.5 (2). They were characterized by XRD and multiple spectroscopic methods, including EPR, UV/Vis absorption and MCD, in combination with TD-DFT and CASSCF calculations. 2 features a short Cu•••Cu distance ( � 2.5 Å; compared to � 4.0 Å in 1) and a very high delocalization energy of 13 000 cm À 1 , comparable to the mixed-valent state of the b… Show more
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