Abstract:The role of Hartree-Fock exchange in describing the structural changes occurring upon reduction of bipyridine-based ligands and their complexes is investigated in the framework of density functional theory calculations. A set of 4 free ligands in their neutral and radical anionic forms, and 2 of their zinc complexes in their dicationic and monocationic radical forms, is used to compare a large panel of pure, conventional, and long-range corrected hybrid DFT functionals; coupled cluster single and double calcul… Show more
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