Jump to main content
Jump to site search

Issue 29, 2014
Previous Article Next Article

A theoretical analysis of the phosphorescence efficiencies of Cu(I) complexes

Author affiliations

Abstract

We herein report a theoretical analysis using density functional theory (DFT) and time-dependent DFT (TDDFT) to study the electronic structures and photophysical properties of mixed-ligand Cu(I) complexes. An evaluation of the non-radiative and radiative decay rate constants (knr and kr) is presented. It is found that large spin–orbit coupling (SOC) matrix elements do not necessarily result in large values of kr. Introducing the POP (bis[2-(diphenylphosphino)phenyl]ether) ligand instead of a pair of PPh3 (triphenylphosphine) ligands, it is found that the ether linkage plays an important role in governing the quantum efficiency of the studied complexes. However, the balance between hole injection and electron acceptance, which leads to the quantum yield of [Cu(dmp)(POP)]+ being close to that of [Cu(dbp)(POP)]+, is another important factor in tuning the quantum efficiency. A thorough understanding of the effect of the coordinating ligand on the photophysical behavior of a transition metal complex is desirable for the rational synthesis of highly phosphorescent materials.

Graphical abstract: A theoretical analysis of the phosphorescence efficiencies of Cu(i) complexes

Back to tab navigation
Please wait while Download options loads

Supplementary files

Publication details

The article was received on 20 Feb 2014, accepted on 10 Apr 2014 and first published on 23 May 2014


Article type: Paper
DOI: 10.1039/C4DT00245H
Citation: Dalton Trans., 2014,43, 11252-11259
  •   Request permissions

    A theoretical analysis of the phosphorescence efficiencies of Cu(I) complexes

    L. Zou, Y. Cheng, Y. Li, H. Li, H. Zhang and A. Ren, Dalton Trans., 2014, 43, 11252
    DOI: 10.1039/C4DT00245H

Search articles by author