26.2: Invited Paper: Computational chemistry study of an aggregation‐induced delayed fluorescence material: synthesis and properties

Abstract

Three D‐A type blue‐light TADF materials with AIE characteristic have been calculated at atomic level in this paper. The design materials base on carbazole as donor groups and benzenyl‐trifluoride/ cyanobenzene as accept groups. Geometry optimization shows that low binding energy of studied molecules is favorable for synthesis and the optimized molecular structures are highly distorted. Electronic structure analysis proved strong interactions of both inter‐C‐N and C‐C bonds between molecular fragments, and the electronic reconstruction trend and bonding strength are basically consistent for the same type of atom pairs. Frontier molecular orbitals and population analysis demonstrated that HOMO and LUMO are successfully isolated to the receptor and donor. DSCN‐CAZ has the lowest energy due to lower LUMO level. Simulated UV‐Vis spectrum explores that the absorption peak of TADF molecules stand at 253nm‐335 nm and their corresponding excited states all occur pi‐pi* excitation. ESP Surface analysis finds that cyanobenzene fragments were an important factor affecting the stability of the designed TADF molecules. The geometry, electronic structure and optics properties of design materials have been revealed, providing a theoretical basis for developing blue‐light TADF materials with AIE properties.