Designing Efficient and Ultralong Pure Organic Room-Temperature Phosphorescent Materials by Structural Isomerism

Pure organic materials with ultralong room-temperature phosphorescence (RTP) are attractive alternatives to inorganic phosphors. However, they generally show inefficient intersystem crossing (ISC) owing to weak spin-orbit coupling (SOC). A design principle based on the realization of small energy gap between the lowest singlet and triplet states (ΔE_ST ) and pure ππ* configuration of the lowest triplet state (T₁ ) via structural isomerism was used to obtain efficient and ultralong RTP materials. The meta isomer of carbazole-substituted methyl benzoate exhibits an ultralong lifetime of 795.0 ms with a quantum yield of 2.1 %. Study of the structure-property relationship shows that the varied steric and conjugation effects imposed by ester substituent at different positions are responsible for the small ΔE_ST and pure ππ* configuration of T₁ .