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

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 molecule...

Full description

Saved in:
Bibliographic Details
Published in:SID International Symposium Digest of technical papers 2022-10, Vol.53 (S1), p.286-299
Main Authors: Ding, Zhiheng, Xin, Zhaorui, Guo, Xin, Xu, Qingqing, Dong, Haotian, Cheng, Jie, Zhang, Yue
Format: Article
Language:English
Subjects:
Binding energy
Bonding strength
Carbazoles
Chemical bonds
Chemical synthesis
Computational chemistry
DFT
Electronic properties
Electronic structure
ESP
Fragments
ICT
Molecular orbitals
Molecular structure
Optical properties
Optimization
Structural analysis
Surface analysis (chemical)
TADF materials
Citations: Items that this one cites
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:0097-966X
2168-0159
DOI:10.1002/sdtp.15923