XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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Luminescence Wavelengths and the Energy Level Structures of Binuclear Copper(I) Complexes
Tomohiko Ishii,1 Masahiro Kenmotsu,1 Kiyoshi Tsuge,2 Genta Sakane,3 Yoichi Sasaki,4 Masahiro Yamashita,5 and Brian K. Breedlove5
1Department of Advanced Materials Science, Faculty of Engineering, Kagawa University

2Department of Chemistry, Faculty of Science, University of Toyama

3Department of Chemistry, Faculty of Science, Okayama University of Science

4Division of Chemistry, Graduate School of Science, Hokkaido University

5Department of Chemistry, Graduate School of Science, Tohoku University
Electronic structures and the energy level diagrams of binuclear copper(I) halide complexes exhibiting luminescence ranging from blue to red have been calculated by means of a discrete variational (DV)-Xα molecular orbital method. We confirmed that the wavelength of the experimental luminescence could be reproduced by comparing the electronic states of the ground state in relation to the luminescence caused by electron transfer between the excited and the ground states. The observed luminescence wavelength is related to the excitation energy from the occupied copper 3d to the unoccupied ligand molecular orbitals. Therefore, it should be possible to predict the experimental wavelength of the luminescence of their unknown analogues by comparing the excitation energy among them.

In this study, we investigated the differences in the electronic structures among the binuclear copper(I) complexes ([Cu2(μ-X)2L] (X = Br and I) (L = N-heteroaromatic ligands)) in order to determine the luminescence mechanism and the ligand dependence. The luminescence wavelength was linearly correlated to the energy difference between the metal's 3d orbitals below the HOMO level and the ligand's π-conjugated molecular orbitals above the LUMO level. This result is consistent for a system in which luminescence occurs when an electron returns to the ground state after being excited via MLCT. Our analysis can be applied not only to the binuclear copper(I) complexes ([Cu2(μ-X)2L] mentioned in this paper but also to any other metal complexes showing luminescence. In other words, we can predict the luminescence wavelength of unknown metal complexes in relation to the electronic structures of known complexes.


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