Engineering TADF, mechanochromism, and second harmonic up-conversion properties in regioisomeric substitution space.

ABSTRACT: This research article explores the distinct TADF efficiency of three donor-acceptor based regio-isomers: DPAOCN (ortho-isomer), DPAMCN (meta-isomer), and DPAPCN (para-isomer). DPAPCN exhibits maximum TADF efficiency in both solution and solid-state with an impressive reverse inter-system crossing (RISC) rate of ∼10⁶ s^-1; the underlying cause being the minimum singlet-triplet splitting energy or ΔE_ST and maximum SOC (spin-orbit coupling) between the S₁ & T₁ states. Apart from TADF, differences in crystal packing of the regio-isomers result in intriguing bulk phase properties. DPAOCN, with its non-centrosymmetric P2₁2₁2₁ space group and substantial crystal void volume, e

SUBMITTER: Chatterjee A 

PROVIDER: S-EPMC10699581 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature