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dc.contributor.authorChen, Dongyang
dc.contributor.authorZysman-Colman, Eli
dc.identifier.citationChen , D & Zysman-Colman , E 2021 , ' Exploring the possibility of using fluorine involved non-conjugated electron- withdrawing groups for thermally activated delayed fluorescence emitters by TD-DFT calculation ' , Beilstein Journal of Organic Chemistry , vol. 17 , pp. 210-223 .
dc.identifier.otherORCID: /0000-0001-7183-6022/work/87845637
dc.descriptionDongyang Chen thanks the China Scholarship Council (201603780001). We acknowledge support from the Engineering and Physical Sciences Research Council of the United Kingdom (grant EP/P010482/1).en
dc.description.abstractThe trifluoromethyl group has been previously explored as a non-conjugated electron-withdrawing group in donor-acceptor thermally activated delayed fluorescence (TADF) emitters. In the present study, we investigate computationally the potential of other fluorinecontaining acceptors, trifluoromethoxy (OCF3), trifluoromethylthio (SCF3), and pentafluorosulfanyl (SF5), within two families of donor-acceptor TADF emitters. Time dependent density functional theory calculations indicate that when only two ortho-disposed carbazole donors are used (Type I molecules), the lowest-lying triplet state possesses locally excited (LE) character while the lowest-lying singlet state possesses charge-transfer character. When five carbazole donors are present in the emitter design (Type II molecules), now both S1 and T1 states possess CT character. For molecules 2CzOCF3 and 5CzOCF3 , the singlet energies are predicted to be 3.92 eV and 3.45 eV; however, the singlet-triplet energy gaps, ΔESTs, are predicted to be large at 0.46 eV, and 0.37 eV, respectively. The compounds 2CzCF3 , 2CzSCF3 , and 2CzSF5 , from Type I molecules, show significant promise as deep blue TADF emitters, possessing high calculated singlet energies in the gas phase (3.62 eV, 3.66 eV, and 3.51 eV, respectively) and small, ΔESTs, of 0.17 eV, 0.22 eV, and 0.07 eV, respectively. For compounds 5CzSCF3 and 5CzSF5 , from Type II molecules, the singlet energies are stabilized to 3.24 eV and 3.00 eV, respectively, while ΔESTs are 0.27 eV and 0.12 eV respectively, thus both show promise as blue or sky-blue TADF emitters. All these six molecules possess a dense number of intermediate excited states between S1 and T1, thus likely leading to a very efficient reverse intersystem crossing in this compound.
dc.relation.ispartofBeilstein Journal of Organic Chemistryen
dc.subjectDFT calculationen
dc.subjectSpin-orbit couplingen
dc.subjectQD Chemistryen
dc.titleExploring the possibility of using fluorine involved non-conjugated electron- withdrawing groups for thermally activated delayed fluorescence emitters by TD-DFT calculationen
dc.typeJournal articleen
dc.contributor.institutionUniversity of St Andrews. School of Chemistryen
dc.contributor.institutionUniversity of St Andrews. Organic Semiconductor Centreen
dc.contributor.institutionUniversity of St Andrews. EaSTCHEMen
dc.description.statusPeer revieweden

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