Key points are not available for this paper at this time.
Abstract A series of naphthalene‐diimide (NDI) and perylene‐diimide (PDI) connected bis‐N‐heterocyclic carbene complexes of iridium(III) have been prepared and fully characterized. The analysis of their NMR spectroscopic features, together with their molecular structures show that these species display lone‐pair‐π interactions between the chloride ligands of the Ir(III) complex and the heterocycles of the NDI/PDI moieties. The detection of this type of interaction in solution is due to the formation of two atropisomers, which are formed as a result of the restricted rotation about the Ir−C carbene bond imposed by the (Cl)lp⋅⋅⋅π interaction. Variable‐temperature 1 H NMR analysis allowed the determination of the strength of this non‐covalent interaction, which lies between ΔH=6.6 and 10 kcal/mol. The computational studies performed fully support the experimental findings.
Gutiérrez‐Peña et al. (Wed,) studied this question.