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1 article(s) from Chen, Dongyang

Exploring the possibility of using fluorine-involved non-conjugated electron-withdrawing groups for thermally activated delayed fluorescence emitters by TD-DFT calculation

Dongyang Chen and
Eli Zysman-Colman

Beilstein J. Org. Chem. 2021, 17, 210–223, doi:10.3762/bjoc.17.21

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Graphical Abstract

Figure 1: Molecular structures of emitters discussed in this work.

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Figure 2: a) Calculated HOMO, LUMO, S₁ and T₁ energies, as well as HOMO and LUMO topologies of PhCF₃, PhOCF₃, ...

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Figure 3: Calculated HOMO, LUMO, S₁ and T₁ energies, as well as HOMO and LUMO topologies of 2CzCF₃, 2CzOCF₃, ...

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Figure 4: Calculated HOMO, LUMO, S₁ and T₁ energies, as well as HOMO and LUMO topologies of 2CzBN, 2CzTRZ, an...

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Figure 5: HOMO and LUMO distribution, HONTO and LUNTO of lowest singlet (S₁) and triplet excited (T₁) states ...

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Figure 6: HOMO and LUMO distribution, HONTO and LUNTO of lowest singlet (S₁) and triplet excited (T₁) states ...

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Figure 7: Calculated HOMO, LUMO, S₁ and T₁ energies, as well as HOMO and LUMO topologies of 5CzCF₃, 5CzOCF₃, ...

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Figure 8: Calculated HOMO, LUMO, S₁ and T₁ energies, as well as HOMO and LUMO topologies of 5CzBN, 5CzTRZ, an...

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Figure 9: HOMO and LUMO distribution, HONTO and LUNTO of lowest singlet (S₁) and triplet excited (T₁) states ...

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Figure 10: HOMO and LUMO distribution, HONTO and LUNTO of lowest singlet (S₁) and triplet excited (T₁) states ...

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Figure 11: HONTOs and LUNTOs of 2CzCF₃ in higher excited states (isovalue = 0.02).

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Figure 12: HONTOs and LUNTOs of 5CzCF₃ in higher excited states (isovalue = 0.02).

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Published 21 Jan 2021

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