Keywords: Tridentate ligands / Tripodal ligands / Transition metals / Copper / Density functional calculationsDFT calculations were performed on copper(I) complexes of neutral scorpion ligands based on either pyrazolyl (Pz) or triazolyl (Tz) rings with both methane and phosphine oxide apices, that is, HC(Pz) 3 , OP(Pz) 3 , HC(Tz) 3 , and OP(Tz) 3 . The analyses reveal that all four ligands have similar donor properties and that their differences are easily compensated by the proper choice of substituents. This computational study [ ‡] These authors contributed to the generation of crystals of [E Ph Cu] 2 [BArF 24 ] 2 suitable for X-ray crystal structure determination.
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