金属—有机骨架材料激发态下氢键的行为效应
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摘要
金属有机骨架(Metal Organic Framework, MOFs)材料是由有机配体与金属离子(簇)通过配位键构筑而成,它的有机配体含有丰富的O-H和N-H键,配体之间和配体之内的氢键在这些超分子晶体结构的构建中起到非常重要的作用,会对整个分子的结构、性质,尤其是激发态下的性质产生显著影响。研究激发态的能量转移、电子转移、和电荷转移；研究辐射跃迁和非辐射跃迁的竞争,进而得到氢键作用与发光性能的关系。揭示激发态下氢键的本质。
受研究条件所限,人们在过去的几十年中主要的研究内容都是关于氢键成键本质以及氢键基态性质等方面的问题。为了更深刻的了解激发态氢键的行为效应,人们采用了许多实验和理论方法来研究激发态氢键。飞秒分辨的时间光谱技术是当前实验上研究激发态氢键的主要手段,量子化学计算则主要通过含时密度泛函理论来研究激发态氢键。
我们对2种不同氢键体系进行了理论研究,深入研究了氢键在激发态的变化以及激发态氢键变化它对体系性质产生的影响。对于[Cu(ipt)(dap)H20]n·nH20体系,通过比较各个氢键在不同电子态下的氢键键长、参与形成氢键基团的键长、以及参与形成氢键基团的红外伸缩振动峰值,我们认为：氢键复合物[Cu(ipt)(dap)H2O]n·nH2O中的氢键1：O1=H……C=02和氢键2：04.H……C=03在激发态都发生了加强。我们的理论计算结果不仅支持了赵广久等人提出的激发态氢键加强机理,而且丰富了激发态氢键理论研究的结果。
对于Cu(H2BTC)(2,2-bipy)的氢键复合物体系,我们发现两氢键的协同作用促进了激发时,电荷密度由配体向金属转移。这样一个协同过程在氢键激发态动力学的研究中是首次被讨论。同时,本体系的结合能在激发态明显高于基态,两个单体分子间的相互作用加强,很好的解释非定域现象的发生。另外,两个氢键在激发态的动态变化,会导致氢键复合物在激发态能级相对未形成氢键前有所降低,进而降低辐射失活过程发生概率,增加非辐射失活的过程,即影响发光途径。
Metal Organic Frameworks material is constructed by organic linkers and metal ions(clusters) via coordinated-bond,which has plenty of O-H and N-H bonds, the inter-Ligand and intra-ligand hydrogen bond play a vital role of the constructions within these supramolecular crystal structure, what's more, have a great influential effect of the entire molecular structure and properties in the excited state.We do the research of energy transfer, electron transfer, and charge transfer of excited state; competitions between radiative transition and nonradiative transitions, to aim at realizing the relationship between Hydrogen bonds effect and luminescence properties, revealing the natural truth of excited state hydrogen bond.
In the past years, most of the researches have been done on the hydrogen bond in the ground state. With the development of the experimental technology, the hydrogen bond in the excited state has become more and more interested by the scientists. To get better understand of the in the electronically excited state, diverse experimental and theoretical methods has been performed. Femtosecond time-resolved vibrational spectroscopy has shown potential to give a good insight into the microscopic dynamics and provided information on local structures. Time-dependent density functional theory (TDDFT) method has also been confirmed as a reliable method to investigate the hydrogen bond in the electronically excited state.
In our work, the hydrogen bond and its effects in the excited state of hydrogen bonded complex molecular systems have been investigated by time-dependent density functional theory (TDDFT). For the [Cu(ipt)(dap)H2O]n·nH2O system, The calculated hydrogen bond lengths, the spectra shift of the stretching mode of the C=O and O-H group and the lengths of functional groups which form the hydrogen bonds in different electronic states confirmed the mechanism of the hydrogen bond strengthening in the electronically excited state,that means hydrogen bond 1:O1=H……C=O2 and hydrogen bond 2:O4-H……C=O3 are strengthened in the electronically excited state.Our theoretical study support the mechanism of the hydrogen bond strengthening made by Zhao et al.
We found that the synergistic effect of the two hydrogen bonds of the Cu(H2BTC)(2,2-bipy) system contributed to stimulate the charge density transfer from the ligand to the metal in the excited state, which has been firstly proposed in the excited state dynamics of hydrogen bond. Meanwhile, the binding energy of the system in the excited state is significantly higher than the one in the ground state, indicating that the interaction between two monomers is strengthened, could well explain the non-local excited phenomenon. In addition, the dynamic changes of the two hydrogen bonds in the excited state will lead to the decrease of the hydrogen-bond energy levels in the excited state relative to the former Monomers, thereby reducing the probability of radiative inactivation and increasing non-radiative deactivation process. Therefore, we speculate that this hydrogen-bond Collaborative effect may facilitate the occurrence of the fluorescence quenching phenomenon,and there could be some relationships between the quenching phenomenon and the charge transfer from ligand to metal..
受研究条件所限,人们在过去的几十年中主要的研究内容都是关于氢键成键本质以及氢键基态性质等方面的问题。为了更深刻的了解激发态氢键的行为效应,人们采用了许多实验和理论方法来研究激发态氢键。飞秒分辨的时间光谱技术是当前实验上研究激发态氢键的主要手段,量子化学计算则主要通过含时密度泛函理论来研究激发态氢键。
我们对2种不同氢键体系进行了理论研究,深入研究了氢键在激发态的变化以及激发态氢键变化它对体系性质产生的影响。对于[Cu(ipt)(dap)H20]n·nH20体系,通过比较各个氢键在不同电子态下的氢键键长、参与形成氢键基团的键长、以及参与形成氢键基团的红外伸缩振动峰值,我们认为：氢键复合物[Cu(ipt)(dap)H2O]n·nH2O中的氢键1：O1=H……C=02和氢键2：04.H……C=03在激发态都发生了加强。我们的理论计算结果不仅支持了赵广久等人提出的激发态氢键加强机理,而且丰富了激发态氢键理论研究的结果。
对于Cu(H2BTC)(2,2-bipy)的氢键复合物体系,我们发现两氢键的协同作用促进了激发时,电荷密度由配体向金属转移。这样一个协同过程在氢键激发态动力学的研究中是首次被讨论。同时,本体系的结合能在激发态明显高于基态,两个单体分子间的相互作用加强,很好的解释非定域现象的发生。另外,两个氢键在激发态的动态变化,会导致氢键复合物在激发态能级相对未形成氢键前有所降低,进而降低辐射失活过程发生概率,增加非辐射失活的过程,即影响发光途径。
Metal Organic Frameworks material is constructed by organic linkers and metal ions(clusters) via coordinated-bond,which has plenty of O-H and N-H bonds, the inter-Ligand and intra-ligand hydrogen bond play a vital role of the constructions within these supramolecular crystal structure, what's more, have a great influential effect of the entire molecular structure and properties in the excited state.We do the research of energy transfer, electron transfer, and charge transfer of excited state; competitions between radiative transition and nonradiative transitions, to aim at realizing the relationship between Hydrogen bonds effect and luminescence properties, revealing the natural truth of excited state hydrogen bond.
In the past years, most of the researches have been done on the hydrogen bond in the ground state. With the development of the experimental technology, the hydrogen bond in the excited state has become more and more interested by the scientists. To get better understand of the in the electronically excited state, diverse experimental and theoretical methods has been performed. Femtosecond time-resolved vibrational spectroscopy has shown potential to give a good insight into the microscopic dynamics and provided information on local structures. Time-dependent density functional theory (TDDFT) method has also been confirmed as a reliable method to investigate the hydrogen bond in the electronically excited state.
In our work, the hydrogen bond and its effects in the excited state of hydrogen bonded complex molecular systems have been investigated by time-dependent density functional theory (TDDFT). For the [Cu(ipt)(dap)H2O]n·nH2O system, The calculated hydrogen bond lengths, the spectra shift of the stretching mode of the C=O and O-H group and the lengths of functional groups which form the hydrogen bonds in different electronic states confirmed the mechanism of the hydrogen bond strengthening in the electronically excited state,that means hydrogen bond 1:O1=H……C=O2 and hydrogen bond 2:O4-H……C=O3 are strengthened in the electronically excited state.Our theoretical study support the mechanism of the hydrogen bond strengthening made by Zhao et al.
We found that the synergistic effect of the two hydrogen bonds of the Cu(H2BTC)(2,2-bipy) system contributed to stimulate the charge density transfer from the ligand to the metal in the excited state, which has been firstly proposed in the excited state dynamics of hydrogen bond. Meanwhile, the binding energy of the system in the excited state is significantly higher than the one in the ground state, indicating that the interaction between two monomers is strengthened, could well explain the non-local excited phenomenon. In addition, the dynamic changes of the two hydrogen bonds in the excited state will lead to the decrease of the hydrogen-bond energy levels in the excited state relative to the former Monomers, thereby reducing the probability of radiative inactivation and increasing non-radiative deactivation process. Therefore, we speculate that this hydrogen-bond Collaborative effect may facilitate the occurrence of the fluorescence quenching phenomenon,and there could be some relationships between the quenching phenomenon and the charge transfer from ligand to metal..
引文
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[3]. Wang B, Cote A P, Furukawa H, O'Keeffe M, Yaghi O M. Colossal cages in zeolitic imidazolate frameworks as selective carbon dioxide reservoirs. Nature,2008,453:207-211
[4]. Rahul Banerjee, Anh Phan,Bo Wang, Carolyn Knobler, Hiroyasu Furukawa, Michael O'Keeffe, Omar M. Yaghi. High-Throughput Synthesis of Zeolitic Imidazolate Frameworks and Application to CO2 Capture.Science,2008,319:939-943
[5]. Karin Barthelet, Jerome Marrot, Didier Riou, and Gerard Ferey. A Breathing Hybrid Organic-Inorganic Solid with Very Large Pores and High Magnetic Characteristics. Angew. Chem. Int. Ed.2002,41 (2):281-284
[6]. Susumu Kitagawa, Ryo Kitaura, and Shin-ichiro Noro. Functional Porous Coordination Polymers.Angew.Chem.Int.Ed.2004,43,2334-2375.
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