Abstract
Three four-coordinate N-heterocyclic carbene (NHC) copper(I) complexes, [Cu(Py-Im)(POP)](PF6) (P1), [Cu(Py-BenIm)(POP)](PF6) (P2), and [Cu(Py-c-BenIm)(POP)](PF6) (P3) (Py-Im = 3-methyl-1-(pyridin-2-yl)-1H-imidazolylidene, Py-BenIm = 3-methyl-1-(pyridin-2-yl)-1H-benzo[d]imidazolylidene, Py-c-BenIm = 3-methyl-1-(pyridin-2-ylmethyl)-1H-benzo[d]imidazolylidene, POP = bis([2-diphenylphosphino]-phenyl)ether), have been synthesized without transmetalation of the NHC–Ag(I) complex for the first time. The photophysical properties of the resultant NHC–Cu(I) complexes have been systematically investigated via spectroscopic methods. All complexes exhibit good photoluminescence properties with long excited-state lifetimes and moderate quantum yields. Density functional theory and time dependent density functional theory calculations were employed to rationalize the photophysical properties of the NHC–Cu(I) complexes.
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Acknowledgement
The authors thank the Guizhou University High Performance Computation Chemistry Laboratory (GHPCC) for help with computational studies.