First-principles calculations are applied for investigating influence of electron donating ability of donor groups in eight thermally activated delayed fluorescence (TADF) molecules on their geometrical structures and transition properties as well as reverse intersystem crossing (RISC) processes. Results show that the diphenylamine substitution in the donor part can slightly change the bond angle but decrease bond length between donor and acceptor unit except for the lowest triplet state (T1) of carbazole-xanthone molecule. As the electron donating ability of donor groups is increased, the overlap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) is decreased. As the diphenylamine groups are added in donor part, the delocalization of HOMO is enlarged, which brings a decreased energy gap () between the lowest singlet excited state (S1) and T1 state. Furthermore, with the calculated spin-orbit coupling coefficient (Hso), one finds that the larger value of is, the faster the RISC is. The results show that all investigated molecules are promising candidates as TADF molecules. Overall, a wise molecular design strategy for TADF molecules, in which a small can be achieved by enlarging the delocalization of frontier molecular orbitals with large separation between HOMO and LUMO, is proposed.
Skip Nav Destination
Article navigation
June 2018
Research Article|
June 01 2018
Influence of electron donating ability on reverse intersystem crossing rate for one kind of thermally activated delayed fluorescence molecules
Ming-lang Wang;
Ming-lang Wang
a
Shandong Province Key Laboratory of Medical Physics and Image Processing Technology, School of Physics and Electronics, Shandong Normal University
, Jinan 250014, China
b
Department of Electronics, Peking University
, Beijing 100871, China
Search for other works by this author on:
Jian-zhong Fan;
Jian-zhong Fan
a
Shandong Province Key Laboratory of Medical Physics and Image Processing Technology, School of Physics and Electronics, Shandong Normal University
, Jinan 250014, China
Search for other works by this author on:
Li-li Lin
Li-li Lin
*
a
Shandong Province Key Laboratory of Medical Physics and Image Processing Technology, School of Physics and Electronics, Shandong Normal University
, Jinan 250014, China
*Author to whom correspondence should be addressed. E-mail: linll@sdnu.edu.cn
Search for other works by this author on:
*Author to whom correspondence should be addressed. E-mail: linll@sdnu.edu.cn
Chin. J. Chem. Phys. 31, 291–299 (2018)
Article history
Received:
October 19 2017
Accepted:
December 22 2017
Citation
Ming-lang Wang, Jian-zhong Fan, Li-li Lin; Influence of electron donating ability on reverse intersystem crossing rate for one kind of thermally activated delayed fluorescence molecules. Chin. J. Chem. Phys. 1 June 2018; 31 (3): 291–299. https://doi.org/10.1063/1674-0068/31/cjcp1710191
Download citation file:
Sign in
Don't already have an account? Register
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Pay-Per-View Access
$40.00
Citing articles via
Ultrafast intrinsic excited state localization m 2D layered As2S3 by interlayer bond formation
Xufeng Li, Li Yao, et al.
Crystallographic groups prediction from chemical composition via deep learning
Da-yong Wang, Hai-feng Lv, et al.
Ultrafast proton coupled electron transfer between tryptophan and tyrosine in peptides Trp-Pron-Tyr
Haoyang Li, Simin Cao, et al.
Related Content
First-Principles Investigation on Triazine Based Thermally Activated Delayed Fluorescence Emitters
Chin. J. Chem. Phys. (June 2016)
Size-dependent reactivity of rhodium deuteride cluster anions Rh3Dn− (n = 0–3) toward dinitrogen: The prominent role of σ donation
J. Chem. Phys. (February 2022)
Electronic transportation through asymmetrically substituted oligo(phenylene ethynylene)s: Studied by first principles nonequilibrium Green’s function formalism
J. Chem. Phys. (September 2006)
Density functional study of the charge on Au n clusters ( n = 1 – 7 ) supported on a partially reduced rutile Ti O 2 ( 110 ) : Are all clusters negatively charged?
J. Chem. Phys. (March 2007)
On the nature of B—Ccarbene bonding in a stable neutral diborene
J. Chem. Phys. (February 2010)