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A series of designed diphenylsulphone based thermally activated delayed fluorescent materials have been investigated using quantum chemical approach. We focused on the variation in electronic and optical properties as different substituents being introduced to the parent molecule. The calculated results show that the broad range emission wavelengths (352–731 nm) can be tuned via either H/R substitution...
A series of benzo [1,2-b:4,5-b′]dithiophene based thermally activated delayed fluorescent molecules have been designed and investigated using density functional theory and time-dependent density functional theory. The theoretical calculations showed that the designed 4, 8-positions of benzo [1,2-b:4,5-b′]dithiophene substituted molecules exhibited a mixed states, which comprised a large proportion...
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