Lone‐Pair‐π Bond Strength Unveiled by a Combined Experimental and Computational Study

Author:

Gutiérrez‐Peña Cristian L.1ORCID,Gutiérrez‐Blanco Ana1ORCID,Gusev Dmitry G.2ORCID,Poyatos Macarena1ORCID,Peris Eduardo1ORCID

Affiliation:

1. Institute of Advanced Materials (INAM). Universitat Jaume I Av. Vicente Sos Baynat s/n. Castellón. E-12071. Spain

2. Department of Chemistry and Biochemistry Wilfrid Laurier University 75 University Avenue West Waterloo Ontario N2 L3 C5 Canada

Abstract

AbstractA 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−Ccarbene bond imposed by the (Cl)lp⋅⋅⋅π interaction. Variable‐temperature 1H 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.

Funder

Ministerio de Ciencia, Innovación y Universidades

Ministerio de Ciencia e Innovación

Ministerio de Universidades

Universitat Jaume I

Publisher

Wiley

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