Thermally activated delayed fluorescence(TADF)molecules have outstanding potential for applications in organic light-emitting diodes(OLEDs).Due to the lack of systematic studies on the correlation between molecular st...Thermally activated delayed fluorescence(TADF)molecules have outstanding potential for applications in organic light-emitting diodes(OLEDs).Due to the lack of systematic studies on the correlation between molecular structure and luminescence properties,TADF molecules are far from meeting the needs of practical applications in terms of variety and number.In this paper,three twisted TADF molecules are studied and their photophysical properties are theoretically predicted based on the thermal vibrational correlation function method combined with multiscale calculations.The results show that all the molecules exhibit fast reverse intersystem crossing(RISC)rates(kRISC),predicting their TADF luminescence properties.In addition,the binding of DHPAzSi as the donor unit with different acceptors can change the dihedral angle between the ground and excited states,and the planarity of the acceptors is positively correlated with the reorganization energy,a property that has a strong influence on the non-radiative process.Furthermore,a decrease in the energy of the molecular charge transfer state and an increase in the kRISC were observed in the films.This study not only provides a reliable explanation for the observed experimental results,but also offers valuable insights that can guide the design of future TADF molecules.展开更多
合成了双OPD缩2-羟基-1-萘甲醛配体(H2L)及其过渡金属Cu,Ni的配合物。采用MS,1 H NMR,IR,UVvis和元素分析对其进行了表征,结果表明配合物均为N、O原子参与的四配位化合物。研究了配合物的荧光及热稳定性能,由发射光谱及热重分析得知所...合成了双OPD缩2-羟基-1-萘甲醛配体(H2L)及其过渡金属Cu,Ni的配合物。采用MS,1 H NMR,IR,UVvis和元素分析对其进行了表征,结果表明配合物均为N、O原子参与的四配位化合物。研究了配合物的荧光及热稳定性能,由发射光谱及热重分析得知所合成的配合物发生了荧光猝灭且均具有良好的热稳定性能。对配体及配合物进行了抑制大肠杆菌、金黄色葡萄球菌及欧文氏草生杆菌的生物活性测定,配体及配合物都表现出一定的生物活性,其中配合物的活性普遍优于配体,说明生物活性的强弱与金属离子有关。展开更多
文摘Thermally activated delayed fluorescence(TADF)molecules have outstanding potential for applications in organic light-emitting diodes(OLEDs).Due to the lack of systematic studies on the correlation between molecular structure and luminescence properties,TADF molecules are far from meeting the needs of practical applications in terms of variety and number.In this paper,three twisted TADF molecules are studied and their photophysical properties are theoretically predicted based on the thermal vibrational correlation function method combined with multiscale calculations.The results show that all the molecules exhibit fast reverse intersystem crossing(RISC)rates(kRISC),predicting their TADF luminescence properties.In addition,the binding of DHPAzSi as the donor unit with different acceptors can change the dihedral angle between the ground and excited states,and the planarity of the acceptors is positively correlated with the reorganization energy,a property that has a strong influence on the non-radiative process.Furthermore,a decrease in the energy of the molecular charge transfer state and an increase in the kRISC were observed in the films.This study not only provides a reliable explanation for the observed experimental results,but also offers valuable insights that can guide the design of future TADF molecules.
文摘合成了双OPD缩2-羟基-1-萘甲醛配体(H2L)及其过渡金属Cu,Ni的配合物。采用MS,1 H NMR,IR,UVvis和元素分析对其进行了表征,结果表明配合物均为N、O原子参与的四配位化合物。研究了配合物的荧光及热稳定性能,由发射光谱及热重分析得知所合成的配合物发生了荧光猝灭且均具有良好的热稳定性能。对配体及配合物进行了抑制大肠杆菌、金黄色葡萄球菌及欧文氏草生杆菌的生物活性测定,配体及配合物都表现出一定的生物活性,其中配合物的活性普遍优于配体,说明生物活性的强弱与金属离子有关。
