The Role of Percent Volume Buried in the Characterization of Copper(I) Complexes for Lighting Purposes

Murat Alkan-Zambada; Edwin C Constable; Catherine E Housecroft

doi:10.3390/molecules25112647

The Role of Percent Volume Buried in the Characterization of Copper(I) Complexes for Lighting Purposes

Molecules. 2020 Jun 6;25(11):2647. doi: 10.3390/molecules25112647.

Authors

Murat Alkan-Zambada¹, Edwin C Constable², Catherine E Housecroft²

Affiliations

¹ Laboratory of Inorganic Synthesis and Catalysis, Institute of Chemical Sciences and Engineering, École Polytechnique Fédérale de Lausanne (EPFL), ISIC-LSCI, BCH 3305, Lausanne 1015, Switzerland.
² Department of Chemistry, University of Basel, BPR 1096, Mattenstrasse 24a, CH-4058 Basel, Switzerland.

Abstract

The usefulness of percent volume buried (%V_bur) as a readily quantifiable property is investigated with regard to [Cu(NN)(PP)]⁺ complexes of interest for lighting purposes. Photoluminescence quantum yields (PLQYs) and single crystal X-ray structures of 100 reported compounds were assembled, %V_bur of the ligand systems were calculated and analyzed for correlations. We found that increased shielding of the central Cu(I) cation relying on shared contributions of both (NN) and (PP) ligand systems led to increased PLQYs. These findings are of relevance for future characterizations of Cu(I)-based complexes and their photophysical behavior in the solid-state.

Keywords: copper(I); crystal structure; empirical correlations; percent volume buried (%Vbur); photoluminescence quantum yield.

MeSH terms

Coordination Complexes / chemistry*
Copper / chemistry*
Crystallography, X-Ray
Ligands
Lighting*
Luminescence*
Models, Molecular
Molecular Structure
Quantum Theory*

Substances

Coordination Complexes
Ligands
Copper