%0 Generic %A Sandleben, Aaron %A Vogt, Nicolas %A Hörner, Gerald %A Klein, Axel %D 2018 %T Redox Series of Cyclometalated Nickel Complexes [Ni((R)Ph(R′)bpy)Br]+/0/–/2– (H–(R)Ph(R′)bpy = Substituted 6‑Phenyl-2,2′-bipyridine) %U https://acs.figshare.com/articles/dataset/Redox_Series_of_Cyclometalated_Nickel_Complexes_Ni_R_Ph_R_bpy_Br_sup_0_2_sup_H_R_Ph_R_bpy_Substituted_6_Phenyl-2_2_-bipyridine_/7088627 %R 10.1021/acs.organomet.8b00559.s001 %2 https://ndownloader.figshare.com/files/13034648 %K HOMO %K oxidation products %K bpy-localized ligand %K XRD experiments %K single-electron reduction %K UV %K complexes crystal %K protoligand %K quantum chemical DFT calculations %K Redox Series %K ligand precursors %K LUMO %K orbital %K electrochemical measurements %K Cyclometalated Nickel Complexes %X New organonickel complexes [Ni­((R)­Ph­(R′)­bpy)­Br] carrying various substituted derivatives of the tridentate CNN ligand 6-(phenyl-2-ide)-2,2′-bipyridine (Phbpy) were synthesized from the precursor [Ni­(COD)2] (COD = 1,5-cyclooctadiene) and the protoligands (ligand precursors) Br–(R)­Ph­(R′)­bpy. Several synthetic routes for the protoligands were studied and compared. All new compounds have been analyzed and spectroscopically characterized. From several complexes crystal and molecular structures were obtained from XRD experiments. UV–vis absorption spectroscopy and detailed electrochemical measurements reveal the impact of the various substituents on the electronic structure of the complexes. Quantum chemical DFT calculations illustrate the composition of highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbitals (LUMO) and support the assignment of the single-electron reduction and oxidation products as bpy-localized ligand radical species and transient nickel­(III) intermediates, respectively. %I ACS Publications