Structural analysis reveals ortho and para substitution alters ligand resonance and geometry in iridium(III) complexes, indicating tunable electronic properties for metal coordination.
Six pyridylideneamine (PYE)‐containing bidentate ligands and their bis‐cyclometallated Ir(III) complexes have been synthesised and fully characterised. The PYE groups show a contribution from a neutral imine resonance form and a zwitterionic pyridinium form. NMR spectroscopy of the para‐ substituted ligands and complexes show those with a C 6 H 4 bridging group have the fastest PYE rotation. X‐ray crystallography of p ‐1 and p ‐3 shows the PYE N‐donor is trigonal planar whereas for the ortho ‐complexes it is more pyramidalized implying an increased contribution of the zwitterionic resonance form for the ortho ‐complexes.
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Abdolla et al. (2021) studied this question.
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