An optimized compound 9-(9,9-dimethylacridin-10(9 H)-yl)-6 H-benzo[c]ch-romen-6-one(MAB) was designed and synthesized based on our previously reported TADF emitter 6-(9,9-dimethylacridin-10(9 H)-yl)-3-methyl-1 H-isoch...An optimized compound 9-(9,9-dimethylacridin-10(9 H)-yl)-6 H-benzo[c]ch-romen-6-one(MAB) was designed and synthesized based on our previously reported TADF emitter 6-(9,9-dimethylacridin-10(9 H)-yl)-3-methyl-1 H-isochromen-1-one(MAC) to further improve the performance of thermally activated delayed fluorescence(TADF)emitters. With the additional phenyl in coumarin-contained plane, MAB possesses an extended distribution of the lowest unoccupied molecular orbitals(LUMO), and thus realizes reduced electron exchange between the frontier molecular orbitals and a stretched molecular dipole moment compared with MAC. MAB based organic light-emitting diode(OLED)exhibits a remarkable maximum external quantum efficiency(EQE) of 21.7%, which is much better than the maximum EQE of MAC-based OLED with a value of 12.8%. Our work proves that extending the distribution of LUMO is a simple but effective method to improve the efficiency of TADF emitter.展开更多
Molecular dipole moments computed at the levels of HF/STO-3G, HF/6-31G(d, p), HF/6-311+G(2d, 2p), MP2/6-31G(d, p) and MP2/6-311+G(2d, 2p) have been investigated. HF/6-311+G(2d, 2p) was found to be the relatively good ...Molecular dipole moments computed at the levels of HF/STO-3G, HF/6-31G(d, p), HF/6-311+G(2d, 2p), MP2/6-31G(d, p) and MP2/6-311+G(2d, 2p) have been investigated. HF/6-311+G(2d, 2p) was found to be the relatively good choice to compute MKS charges for reproducing the experimental values of molecular dipole moments. Root mean square deviation of computed dipole moments for 21 small polar molecules is about 0.1969 D.展开更多
基金supported by the National Natural Science Foundation of China (51773029, 51533005 and 51373190)the National Key Research & Development Program of China (2016YFB0401002)+1 种基金Collaborative Innovation Center of Suzhou Nano Science & Technology, the Priority Academic Program Development of Jiangsu Higher Education Institutions (PAPD)the 111 Project and Qing Lan Project, China
文摘An optimized compound 9-(9,9-dimethylacridin-10(9 H)-yl)-6 H-benzo[c]ch-romen-6-one(MAB) was designed and synthesized based on our previously reported TADF emitter 6-(9,9-dimethylacridin-10(9 H)-yl)-3-methyl-1 H-isochromen-1-one(MAC) to further improve the performance of thermally activated delayed fluorescence(TADF)emitters. With the additional phenyl in coumarin-contained plane, MAB possesses an extended distribution of the lowest unoccupied molecular orbitals(LUMO), and thus realizes reduced electron exchange between the frontier molecular orbitals and a stretched molecular dipole moment compared with MAC. MAB based organic light-emitting diode(OLED)exhibits a remarkable maximum external quantum efficiency(EQE) of 21.7%, which is much better than the maximum EQE of MAC-based OLED with a value of 12.8%. Our work proves that extending the distribution of LUMO is a simple but effective method to improve the efficiency of TADF emitter.
基金The project was supported by the National Science Foundation (29773021) Provincial Educational Foundation of Jiangsu (98KJB150001).
文摘Molecular dipole moments computed at the levels of HF/STO-3G, HF/6-31G(d, p), HF/6-311+G(2d, 2p), MP2/6-31G(d, p) and MP2/6-311+G(2d, 2p) have been investigated. HF/6-311+G(2d, 2p) was found to be the relatively good choice to compute MKS charges for reproducing the experimental values of molecular dipole moments. Root mean square deviation of computed dipole moments for 21 small polar molecules is about 0.1969 D.
