铂（Ⅱ）、铱（Ⅲ）等环金属配合物光电性质理论研究
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摘要
过渡金属配合物由于其分子和电子结构的多样性已成为催化、分析化学、生物科学以及光电技术等诸多领域的重要研究课题。特别是在发光材料领域,过渡金属配合物,尤其是铱和铂过渡金属配合物由于重金属原子的引入使其可以有效的利用三线态激子的辐射衰减来提高电致发光效率,进而引起人们的极大兴趣。随着研究的深入,一些涉及材料优化和发光机理的问题,如分子设计、电荷转移、电子结构与光物理性质的关系等备受关注。
本论文通过量子化学计算研究了一系列铱和铂等过渡金属配合物的电子结构、光谱性质及载流子传输性质,为新型有机材料的设计提供理论基础和指导。研究内容主要由以下四部分组成:
1.以系列具有不同共轭长度的桥联配体铂配合物[Pt(pip_2NCN)]_2(L)~(2+) (pip_2NCNH= 1,3-bis(piperidylmethyl)benzene, L表示桥联配体)为研究对象,使用密度泛函方法系统研究了桥联配体共轭链长的改变对一系列双核铂配合物电子结构、光谱性质和载流子传输性质的影响。随着桥联配体共轭长度的增加,HOMO和LUMO的能量、配合物的稳定性以及最大阵子强度增大,然而电离势降低;从重组能和态密度的角度来看,我们认为这些分子的空穴传输性能优于电子传输性能。由于此类配合物的HOMO和LUMO分别分布在不同的片断上,所以可以通过对不同的片断引入不同性质的取代基或杂原子来调解分子的光电性质,进而使材料性能得以改进。
2.选取三个模型铂配合物Pt(N^N^N)Cl (N^N^N = terpyridine), Pt(N^C^N)Cl (N^C^N = 1,3-di(2-pyridyl)-benzene)和Pt(N^N^C)Cl (N^N^C = 6-phenyl-2,2’-bipyridines)作为研究体系来探讨苯环的存在和位置对分子和电子结构、几何弛豫、电荷分布以及磷光性质的影响。计算结果表明,Pt和苯环之间强的反馈键使与苯环处于反位位置的配位键键长在同类型的键中最长;Pt-C键的强σ给电子能力使更多的电子集中在Pt和与苯环处于反位位置的片断上;在发光过程中,苯环位置的不同导致了Pt(N^C^N)Cl和Pt(N^N^C)Cl的苯环到吡啶环的ππ*跃迁方向不同;与Pt(N^N^N)Cl和Pt( N^N^C)Cl相比,Pt(N^C^N)Cl具有最小的激发态几何弛豫、最大的发射能以及在发射过程中跃迁轨道的最大空间重叠,而且三个配合物的辐射弛豫率相似,这些特征使得Pt(N^C^N)Cl具有最大的发射效率,与实验观察结果一致;基于Pt(N^C^N)Cl的种种优势,我们使用卡宾类配体3-methylimidazolin-2-ylidene取代了配合物Pt(N^C^N)Cl中的吡啶片断得到新型高效的发蓝光磷光材料。
3.系统研究了以2-苯基吡啶和8-羟基喹啉为配体的铱配合物(ppy)_2IrQ、(ppy)IrQ_2和IrQ_3的光电性质,并且将这些衍生物的电子传输和发光性质与原始配合物AlQ3的电子传输性质和Ir(ppy)_3的发光性质进行比较。计算结果显示了喹啉铱配合物在多层OLED装置中的功能:通过与AlQ_3的对比研究,从电子迁移率、电子注入对分子构象稳定性的影响以及HOMO和LUMO的分布来看,(ppy)_2IrQ和IrQ_3具有成为好的电子传输材料的可能,但是不能作为主体材料,因为它们低的激子能量不能有效的传递给客体材料;其中(ppy)_2IrQ的电子传输性能可能会被其差的电子注入能力所干扰。这些喹啉铱配合物最低三重激发态的特征都是由A-喹啉配体所主导,这是被基态和最低三态之间的几何弛豫所证实的,通过与实验数据对比分析,它们均为红光磷光材料。
4.系统研究了包含二噻吩基乙烯的1,10-邻二氮杂菲配体(闭环配体L_1和开环配体L_2)和它们的Re(I)配合物[Re(CO)_3(L)Cl(]闭环配合物1和开环配合物2)的光物理性质。研究的目的是通过对体系基态和激发态性质的分析确定金属配合和开闭环结构的不同对激发态性质的影响。计算结果表明,开闭环配合物的最强吸收峰以及发射峰的特征明显不同,开环配合物主要为MLCT/LLCT跃迁,而闭环配合物由于配体部分较大的共轭程度,使其光谱特征主要为π→π*跃迁。我们认为第二激发三重态对1的磷光有贡献,而2的磷光主要源于最低三重激发态的贡献。另外,旋轨偶合对有5d(Re)参与的跃迁的激发能有较大影响,但是对配合物1和2跃迁特征的影响是可以忽略的。
Due to the variety of molecular and electronic structures, transition-metal complexes have become very important research contents on the aspect of catalysis, analytical chemistry, bioscience, and optoelectronic devices and so on. In the area of luminescent materials, transition-metal complexes, especially for Ir(III) and Pt(II) transition-metal complexes, can utilize both singlet and triplet excitons due to the strong spin-orbit coupling effects of the heavy transition metals, and thus they are considered as attractive electrophosphorescence materials in view of their high internal quantum efficiency. With research deepening, some questions concerning material optimum and emission mechanism, such as molecular architecture, charge transport, relationship between electronic and photophysical properties, have attracted a considerable attention. In this paper, the electronic structures and optoelectronic properties of Ir(III) and Pt(II) transition-metal complexes were investigated by quantum theoretical studies. The results suggest new theoretical basis and direction for design of novel organic materials. Our work will focus on four aspects:
1. The effect ofπ-conjugated length of bridging ligand on the optoelectronic properties of several platinum(II) dimers [Pt(pip_2NCN)]_2(L)~(2+) (pip_2NCNH = 1,3-bis(piperidylmethyl)benzene, L represents the bridging ligands pyrazine, 4,4’-bipyridine, or trans-1,2-bis(4-pyridyl)ethylene) were studied by density-functional method. The theoretical calculations reveal that thatπ-conjugated length of the bridging ligand provides remarkable control over optoelectronic properties of these complexes. As theπ-conjugated length of bridging ligand increases, the energies of HOMOs and LUMOs, stabilities of dimers and the largest absorption strength increase whereas the ionization potentials decrease. According to the inner reorganization energy and density of states, we presume the hole-transporting properties of these dimers are better than the electron-transporting. Moreover, the optoelectronic properties of these complexes are easy to be tailored by modifying the peripheral and central ligands. These theoretical results are beneficial to the design of new functional materials with excellent optoelectronic properties.
2. Three platinum(II) complexes Pt(N^N^N)Cl (N^N^N = terpyridine), Pt(N^C^N)Cl (N^C^N = 1,3-di(2-pyridyl)-benzene) and Pt( N^N^C)Cl (N^N^C = 6-phenyl-2,2’-bipyridines) are selected to study the effect of the presence and position of phenyl group on the electronic and phosphorescent properties by using quantum theoretical calculations. The calculated results show that the presence and position of phenyl group significantly affect the molecular and electronic structures, geometry relaxation, charge distribution and phosphorescent properties. Due to the strongest feedback from Pt to phenyl group, the coordination bond length trans to phenyl group is the longest among the same type of bonds. The strongσ-donor ability of Pt-C bond makes more electrons center at Pt atom and the fragments trans to phenyl group. In the luminescent process, the direction ofπphenyl→π*pyridines charge transfer of Pt(N^N^C)Cl differs from that of Pt(N^C^N)Cl owing to the different position of phenyl group. Compared with Pt(N^N^N)Cl and Pt(N^N^C)Cl, Pt(N^C^N)Cl has the smallest excited-state geometry relaxation and the biggest emission energy and spatial overlap between the transition orbitals in emission process. The radiative rate of the three complexes is nearly the same. These lead to the largest emission efficiency of Pt(N^C^N)Cl, which agrees well with the experimental observation. Thus, based on the Pt(N^C^N)Cl, new blue emitters are designed. The complex using 3-methylimidazolin-2-ylidene to instead of pyridine groups in Pt(N^C^N)Cl may be a potential efficient blue emitting material.
3. The optoelectronic properties of Ir(III) complexes with 2-phenylpyridyl and 8-hydroxyquinolate ligands, including (ppy)_2IrQ, (ppy)IrQ_2, IrQ_3, were systematically investigated, and a comparison between the main performances (e.g. electron transport and luminescent properties) of these derivatives and the original complexes AlQ3 and Ir(ppy)_3 were drawn. Both AlQ_3 and Ir(ppy)_3 are green emitters, whereas the derivative Ir(III) complexes can serve as a new kind of red phosphorescence emitting materials. The character of the lowest triplet excited states for these Ir(III) complexes are mainly dominated by A-quinolate ligand as evidenced by the structural relaxation between the first triplet and ground states. Although all Ir(III) complexes with the 8-hydroxyquinolate group(s) can not be employed as effective host materials in organic light-emitting diodes (OLEDs) due to their low exciton energies, these phosphorescence materials, except (ppy)IrQ_2, are thought to possess excellent electron transfer performance. However, the electron transport performance of (ppy)2IrQ may be disturbed by its poor ability of electron injection. The above predicted properties of these Ir(III) complexes indicate their potential applications in OLEDs.
4. The photophysical properties of diarylethene-containing 1, 10-phenanthroline ligands (L1 and L2) and their rhenium(I) complexes [Re(CO)3(L)Cl] (1 and 2) were studied systematically. As shown, the transition character of the strongest absorption band and luminescent spectrum for closed-ring complex 1 is different from that of 2, the former hasππ* character and the latter has MLCT and LLCT character. We presume the second triplet excited state contributes to the phosphorescence of 1, while the lowest triplet excited state accounts for the phosphorescence of 2. Spin-orbit coupling influences the excitation energies for d(Re)-joined transitions whereas it has negligible effect on the transition character for complexes 1 and 2.
本论文通过量子化学计算研究了一系列铱和铂等过渡金属配合物的电子结构、光谱性质及载流子传输性质,为新型有机材料的设计提供理论基础和指导。研究内容主要由以下四部分组成:
1.以系列具有不同共轭长度的桥联配体铂配合物[Pt(pip_2NCN)]_2(L)~(2+) (pip_2NCNH= 1,3-bis(piperidylmethyl)benzene, L表示桥联配体)为研究对象,使用密度泛函方法系统研究了桥联配体共轭链长的改变对一系列双核铂配合物电子结构、光谱性质和载流子传输性质的影响。随着桥联配体共轭长度的增加,HOMO和LUMO的能量、配合物的稳定性以及最大阵子强度增大,然而电离势降低;从重组能和态密度的角度来看,我们认为这些分子的空穴传输性能优于电子传输性能。由于此类配合物的HOMO和LUMO分别分布在不同的片断上,所以可以通过对不同的片断引入不同性质的取代基或杂原子来调解分子的光电性质,进而使材料性能得以改进。
2.选取三个模型铂配合物Pt(N^N^N)Cl (N^N^N = terpyridine), Pt(N^C^N)Cl (N^C^N = 1,3-di(2-pyridyl)-benzene)和Pt(N^N^C)Cl (N^N^C = 6-phenyl-2,2’-bipyridines)作为研究体系来探讨苯环的存在和位置对分子和电子结构、几何弛豫、电荷分布以及磷光性质的影响。计算结果表明,Pt和苯环之间强的反馈键使与苯环处于反位位置的配位键键长在同类型的键中最长;Pt-C键的强σ给电子能力使更多的电子集中在Pt和与苯环处于反位位置的片断上;在发光过程中,苯环位置的不同导致了Pt(N^C^N)Cl和Pt(N^N^C)Cl的苯环到吡啶环的ππ*跃迁方向不同;与Pt(N^N^N)Cl和Pt( N^N^C)Cl相比,Pt(N^C^N)Cl具有最小的激发态几何弛豫、最大的发射能以及在发射过程中跃迁轨道的最大空间重叠,而且三个配合物的辐射弛豫率相似,这些特征使得Pt(N^C^N)Cl具有最大的发射效率,与实验观察结果一致;基于Pt(N^C^N)Cl的种种优势,我们使用卡宾类配体3-methylimidazolin-2-ylidene取代了配合物Pt(N^C^N)Cl中的吡啶片断得到新型高效的发蓝光磷光材料。
3.系统研究了以2-苯基吡啶和8-羟基喹啉为配体的铱配合物(ppy)_2IrQ、(ppy)IrQ_2和IrQ_3的光电性质,并且将这些衍生物的电子传输和发光性质与原始配合物AlQ3的电子传输性质和Ir(ppy)_3的发光性质进行比较。计算结果显示了喹啉铱配合物在多层OLED装置中的功能:通过与AlQ_3的对比研究,从电子迁移率、电子注入对分子构象稳定性的影响以及HOMO和LUMO的分布来看,(ppy)_2IrQ和IrQ_3具有成为好的电子传输材料的可能,但是不能作为主体材料,因为它们低的激子能量不能有效的传递给客体材料;其中(ppy)_2IrQ的电子传输性能可能会被其差的电子注入能力所干扰。这些喹啉铱配合物最低三重激发态的特征都是由A-喹啉配体所主导,这是被基态和最低三态之间的几何弛豫所证实的,通过与实验数据对比分析,它们均为红光磷光材料。
4.系统研究了包含二噻吩基乙烯的1,10-邻二氮杂菲配体(闭环配体L_1和开环配体L_2)和它们的Re(I)配合物[Re(CO)_3(L)Cl(]闭环配合物1和开环配合物2)的光物理性质。研究的目的是通过对体系基态和激发态性质的分析确定金属配合和开闭环结构的不同对激发态性质的影响。计算结果表明,开闭环配合物的最强吸收峰以及发射峰的特征明显不同,开环配合物主要为MLCT/LLCT跃迁,而闭环配合物由于配体部分较大的共轭程度,使其光谱特征主要为π→π*跃迁。我们认为第二激发三重态对1的磷光有贡献,而2的磷光主要源于最低三重激发态的贡献。另外,旋轨偶合对有5d(Re)参与的跃迁的激发能有较大影响,但是对配合物1和2跃迁特征的影响是可以忽略的。
Due to the variety of molecular and electronic structures, transition-metal complexes have become very important research contents on the aspect of catalysis, analytical chemistry, bioscience, and optoelectronic devices and so on. In the area of luminescent materials, transition-metal complexes, especially for Ir(III) and Pt(II) transition-metal complexes, can utilize both singlet and triplet excitons due to the strong spin-orbit coupling effects of the heavy transition metals, and thus they are considered as attractive electrophosphorescence materials in view of their high internal quantum efficiency. With research deepening, some questions concerning material optimum and emission mechanism, such as molecular architecture, charge transport, relationship between electronic and photophysical properties, have attracted a considerable attention. In this paper, the electronic structures and optoelectronic properties of Ir(III) and Pt(II) transition-metal complexes were investigated by quantum theoretical studies. The results suggest new theoretical basis and direction for design of novel organic materials. Our work will focus on four aspects:
1. The effect ofπ-conjugated length of bridging ligand on the optoelectronic properties of several platinum(II) dimers [Pt(pip_2NCN)]_2(L)~(2+) (pip_2NCNH = 1,3-bis(piperidylmethyl)benzene, L represents the bridging ligands pyrazine, 4,4’-bipyridine, or trans-1,2-bis(4-pyridyl)ethylene) were studied by density-functional method. The theoretical calculations reveal that thatπ-conjugated length of the bridging ligand provides remarkable control over optoelectronic properties of these complexes. As theπ-conjugated length of bridging ligand increases, the energies of HOMOs and LUMOs, stabilities of dimers and the largest absorption strength increase whereas the ionization potentials decrease. According to the inner reorganization energy and density of states, we presume the hole-transporting properties of these dimers are better than the electron-transporting. Moreover, the optoelectronic properties of these complexes are easy to be tailored by modifying the peripheral and central ligands. These theoretical results are beneficial to the design of new functional materials with excellent optoelectronic properties.
2. Three platinum(II) complexes Pt(N^N^N)Cl (N^N^N = terpyridine), Pt(N^C^N)Cl (N^C^N = 1,3-di(2-pyridyl)-benzene) and Pt( N^N^C)Cl (N^N^C = 6-phenyl-2,2’-bipyridines) are selected to study the effect of the presence and position of phenyl group on the electronic and phosphorescent properties by using quantum theoretical calculations. The calculated results show that the presence and position of phenyl group significantly affect the molecular and electronic structures, geometry relaxation, charge distribution and phosphorescent properties. Due to the strongest feedback from Pt to phenyl group, the coordination bond length trans to phenyl group is the longest among the same type of bonds. The strongσ-donor ability of Pt-C bond makes more electrons center at Pt atom and the fragments trans to phenyl group. In the luminescent process, the direction ofπphenyl→π*pyridines charge transfer of Pt(N^N^C)Cl differs from that of Pt(N^C^N)Cl owing to the different position of phenyl group. Compared with Pt(N^N^N)Cl and Pt(N^N^C)Cl, Pt(N^C^N)Cl has the smallest excited-state geometry relaxation and the biggest emission energy and spatial overlap between the transition orbitals in emission process. The radiative rate of the three complexes is nearly the same. These lead to the largest emission efficiency of Pt(N^C^N)Cl, which agrees well with the experimental observation. Thus, based on the Pt(N^C^N)Cl, new blue emitters are designed. The complex using 3-methylimidazolin-2-ylidene to instead of pyridine groups in Pt(N^C^N)Cl may be a potential efficient blue emitting material.
3. The optoelectronic properties of Ir(III) complexes with 2-phenylpyridyl and 8-hydroxyquinolate ligands, including (ppy)_2IrQ, (ppy)IrQ_2, IrQ_3, were systematically investigated, and a comparison between the main performances (e.g. electron transport and luminescent properties) of these derivatives and the original complexes AlQ3 and Ir(ppy)_3 were drawn. Both AlQ_3 and Ir(ppy)_3 are green emitters, whereas the derivative Ir(III) complexes can serve as a new kind of red phosphorescence emitting materials. The character of the lowest triplet excited states for these Ir(III) complexes are mainly dominated by A-quinolate ligand as evidenced by the structural relaxation between the first triplet and ground states. Although all Ir(III) complexes with the 8-hydroxyquinolate group(s) can not be employed as effective host materials in organic light-emitting diodes (OLEDs) due to their low exciton energies, these phosphorescence materials, except (ppy)IrQ_2, are thought to possess excellent electron transfer performance. However, the electron transport performance of (ppy)2IrQ may be disturbed by its poor ability of electron injection. The above predicted properties of these Ir(III) complexes indicate their potential applications in OLEDs.
4. The photophysical properties of diarylethene-containing 1, 10-phenanthroline ligands (L1 and L2) and their rhenium(I) complexes [Re(CO)3(L)Cl] (1 and 2) were studied systematically. As shown, the transition character of the strongest absorption band and luminescent spectrum for closed-ring complex 1 is different from that of 2, the former hasππ* character and the latter has MLCT and LLCT character. We presume the second triplet excited state contributes to the phosphorescence of 1, while the lowest triplet excited state accounts for the phosphorescence of 2. Spin-orbit coupling influences the excitation energies for d(Re)-joined transitions whereas it has negligible effect on the transition character for complexes 1 and 2.
引文
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