Abstract
Electronic structures and the energy level diagrams of dinuclear copper 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. This relationship can also be reproduced in the cases of other related metal complexes.
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Acknowledgments
The authors express their thanks to Drs. F. Izumi and K. Momma (National Institute for Materials Science, Japan) for permission to use the 3D visualization program VESTA. They also express their gratitude to Prof. H. Adachi (Kyoto University) for permission to use his computational program. The authors thank Drs. R. Sekine (Shizuoka University), Y. Kowada (Hyogo University of Teachers Education), and M. Mizuno (Osaka University) for fruitful discussions and useful technical advice. They also thank Profs. K. Toriumi and Y. Ozawa (University of Hyogo) for fruitful discussions on the molecular structure in the excited state.
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Ishii, T. et al. (2012). Luminescence Wavelengths and Energy Level Structure of Dinuclear Copper Complexes and Related Metal Complexes. In: Nishikawa, K., Maruani, J., Brändas, E., Delgado-Barrio, G., Piecuch, P. (eds) Quantum Systems in Chemistry and Physics. Progress in Theoretical Chemistry and Physics, vol 26. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-5297-9_20
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DOI: https://doi.org/10.1007/978-94-007-5297-9_20
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