Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 112, Issue 42, Pages 13181-13183Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp806519d
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Funding
- MIUR (FIRB 2003)
- CNR-INSTM (PROMO 2006)
- INSTM
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We performed fully first principles quantum mechanical calculations of the ground and excited state geometries and harmonic vibrational frequencies of two prototype cationic Ir(III) complexes showing high emission quantum efficiencies. Thanks to recent theoretical advances, we have been able for the first time to simulate their vibrationally resolved emission spectra. Our results, in good agreement with the experiment, allow us to calculate the CIE coordinates and therefore the emission color of this important class of emitters for OLEDs and LECs.
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