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Importance of chromophore rigidity on the efficiency of blue thermally activated delayed fluorescence emitters

DOI: 10.1021/acs.jpcc.8b10867 DOI Help

Authors: Nadzeya A. Kukhta (Durham University) , Andrei S. Batsanov (Durham University) , Martin R. Bryce (Durham University) , Andrew P. Monkman (Durham University)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: The Journal Of Physical Chemistry C

State: Published (Approved)
Published: December 2018
Diamond Proposal Number(s): 11145

Abstract: Four new symmetrical donor–acceptor–donor (D–A–D)-type molecules are reported with diphenylamine (DPA) or 10,11-dihydro-5H-dibenz[b,f]azepine (Az) as electron donors and 9,9-dimethylthioxanthene-S,S-dioxide (TXO2) as the electron acceptor. The donors are attached at different positions on the acceptor core: either para or meta to the sulfone unit. This series provides new insights into the effects of chromophore rigidity/flexibility on the efficiency of thermally activated delayed fluorescence (TADF). The molecules have been characterized by X-ray crystallography, by in-depth photophysical studies, and by theoretical calculations. The clear differences observed in the photophysical properties when using DPA or Az as a donor are shown to originate from different geometries of the donor unit which, in turn, influence the geometry of the nitrogen lone pair and the donating strength of the corresponding fragment. Thus, a para-substituted Az derivative demonstrated blue TADF in polar media, while the compounds with more flexible DPA units did not show delayed fluorescence. To obtain deep-blue emitters, weaker donating units are needed. A more flexible donor unit leads to increased local excited state (donor) LE emission and reduced TADF. However, a certain amount of flexibility has to be present to ensure deep-blue TADF.

Journal Keywords: Energy; Molecular structure; Reaction products; Mathematical methods; Molecules

Subject Areas: Chemistry


Instruments: I19-Small Molecule Single Crystal Diffraction

Added On: 10/12/2018 10:03

Discipline Tags:

Physical Chemistry Chemistry

Technical Tags:

Diffraction Single Crystal X-ray Diffraction (SXRD)