• Corpus ID: 103440768

Theoretical description of Carbene-Metal-Amides.

  title={Theoretical description of Carbene-Metal-Amides.},
  author={Timothy J. H. Hele and Dan Credgington},
  journal={arXiv: Chemical Physics},
Carbene-Metal-Amide light-emitting diodes have recently shown internal quantum efficiencies approaching 100%, and there has been substantial debate concerning the cause of their exceptionally high efficiency. Here we present a theoretical description of CMAs, showing how a simple three-atom model can predict the form of the HOMO and LUMO, determine the polarization of transitions and the feasibility of spin-orbit coupling, as well as the qualitative dependence of excited state energies and… 

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