Title Page
Contents
0. Abstract. 7
0.1. Abstract in English 7
1. Experimental and computational study on Multiple-resonance (MR) TADF including carborane 7
2. Computational study on Donor-Acceptor TADF 7
0.2. Summary in Korean 8
1. 카보레인을 포함하는 다중공명 TADF에 대한 실험 및 전산 연구 8
2. 주개-받개 TADF에 대한 전산 연구 8
1. Introduction 10
1.0. Introduction of thermally activated delayed fluorescence (TADF) 10
1.1. General chemistry of carborane 13
1.2. Experimental and computational study on Multiple-Resonance (MR) TADF including o-carborane 15
1.3. Computational study on Donor-Acceptor TADF 16
2. Methodological background 17
2.1. Density functional theory 17
2.1.1. Hohenberg-Kohn theorems 17
2.1.2. The Kohn-Sham approach 18
2.1.3. The exchange-correlation functional 23
2.1.4. Time-Dependent Density functional theory (TDDFT) 24
2.2 Theoretical part 26
2.2.1. El-Sayed rule 26
2.2.2. Rate constant of non-radiative decay process 27
3. Results and Discussion 28
3.1. Experimental study on Multiple-Resonance TADF with carborane 28
3.1.1. Introduction 28
3.1.2. Method 30
3.1.3. o-carborane decorated MR TADF Emitters 31
3.1.4. Results of DFT calculation 45
3.1.5. Conclusion 46
3.2. Computational study on Donor-Acceptor TADF 47
3.2.1. Introduction 47
3.2.2. Method 49
3.2.3. Experimental phonemes: controlling local triplet excited states and unusual color change. 50
3.2.4. Results of DFT calculation 54
3.2.5. Conclusion 59
4. Conclusion 60
5. Supporting information 62
6. Reference 69