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1. Optical properties of the phosphorescent trinucelar copper (I) complexes of pyrazolates: Insights from theory

Author

Bo Hu, Godefroid Gahungu, and Jingping Zhang

Subjects
Copper compounds -- Optical properties, Copper compounds -- Spectra, Pyrazoles -- Optical properties, Pyrazoles -- Spectra, Chemicals, plastics and rubber industries
Abstract

The optical properties of the phosphorescent trinuclear copper (I) complexes of pyrazolates were investigated theoretically using TD-DFT approaches. The results indicate that the shortest intermolecular Cu...Cu distance plays an important role in the emission spectra of the vertical and tilting movement dimers which may be caused by the variation of the energy gap for the frontier molecular orbitals involved in the main emitting transition.

Published
2007

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