Radical emitters have attracted considerable interest because of their potential to surpass the limitations of singlet emitters due to spin statistics, thereby revolutionizing organic LEDs. Utilizing the well-known Pariser-Parr-Pople (PPP) model for correlated electrons in π-conjugated systems, we perform extended CISDT (XCISDT) calculations to explore the photophysics of various phenalenyl radicals differently decorated with nitrogen atoms. By introducing the PPP particle-hole difference operator and connecting it to DFT calculations, we offer a new tool for predicting highly emissive organic radicals using ground state quantum chemistry methods.
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Dubbini et al. (2024) studied this question.
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