Appropriate combinations of substituents provide brighter blue-color emission in OLEDs. The present MCSCF + SOCI + SOC calculations suggest that the best material for blue-color emission is fac-Ir(5-NO2ppy)3 or fac-Ir(5-NO2-4,6-dfppy)3, or practically fac-Ir(5-CN-3,4,6-tfppy)3.
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