Charge Density Level Structure of Molecular Doped Functional Nano Coordination Space

分子掺杂功能纳米配位空间的电荷密度能级结构

• 批准号: 16074220
• 负责人: TAKATA Masaki
• 金额: $ 15.87万
• 依托单位: The Institute of Physical and Chemical Research (2006-2007)Japan Synchrotron Radiation Research Institute (2004-2005)
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research on Priority Areas
• 财政年份: 2004
• 资助国家: 日本
• 起止时间: 2004 至 2007
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-16074220/
• 关键词: Microporous Coordination Polymer; Gas Adsorption; Snchrotron Powder Diffraction; Accurate Structure Analysis; Maximum Entropy Method; 多孔性配位高分子; 放射光粉末加折法; 静電ポテンシャル; MEM; 放射光; 電子密度; 集積型金属錯体; 吸着; 配位高分子; 粉末X線回折; 電子密度解析; マキシマムエントロピー法; 精密構造解析 /

The aim of our research is to determine the precise crystal structure, including the electron densities, of nano-coordination space and adsorbed molecules by an in situ powder diffraction experiment of gas adsorption using high brilliance synchrotron light source at SPring-8 and the MEM(maximum entropy method)/Rietveld charge density analysis. Precise structural information will allow us to understand the interaction mechanism between the host framework and guest molecules in the nano-coordination space. We have revealed various crystal structures of porous coordination polymers with the adsorption of gas molecules.In hydrogen adsorption on CPL-1, the electron densities of adsorbed hydrogen molecules were clearly observed in the nanochannels. It was suggested from the result that the metal-oxygen unit is associated with an attractive interaction site for hydrogen molecules and the cavity on the pore wall well-suited to the size of hydrogen molecule is important for the effective hydrog … More en accommodation.CPL-1 was found to store acetylene with extremely high density beyond the safety compression limit at room temperature. From the MEM charge density, acetylene molecule was found to be trapped by double hydrogen bonds with the oxygen atoms on the pore wall. Furthermore, an intermediate adsorption state was also revealed for acetylene adsorption for the first time. The information on structural changes throughout the adsorption phenomena is very important and required for a feasible design of a porous framework.Recently, the electrostatic potential based on the MEM charge density was developed and was found to be useful for understanding intermolecular interaction between guest and host framework.The precise structural information obtained in this project is important for the understanding of gas adsorption phenomena in the nano-coordination space. It will also contribute to the design and the rational synthetic strategy of novel porous coordination Polymers as functional materials. Less

我们的研究的目的是确定精确的晶体结构，包括电子密度，纳米配位空间和吸附分子的原位粉末衍射气体吸附实验，使用高亮度同步辐射光源在SPring-8和MEM（最大熵法）/Rietveld电荷密度分析。精确的结构信息将使我们能够理解主体框架和客体分子在纳米配位空间中的相互作用机制。我们揭示了多孔配位聚合物的各种晶体结构与气体分子的吸附。在CPL-1上的氢吸附，吸附的氢分子的电子密度在纳米通道中被清楚地观察到。结果表明，金属氧单元与氢分子的吸引作用位点相关联，孔壁上与氢分子尺寸相匹配的空穴对于有效氢的生成是重要的。 ...更多信息 CPL-1储存的乙炔密度极高，超过室温下的安全压缩极限。从MEM电荷密度，乙炔分子被发现被捕获的双氢键与孔壁上的氧原子。此外，还首次揭示了乙炔吸附的中间吸附状态。关于整个吸附现象的结构变化的信息是非常重要的，并且是多孔框架的可行设计所需要的。基于MEM电荷密度的静电势被发现对理解客体和主体骨架之间的分子间相互作用是有用的，在该项目中获得的精确结构信息对于理解纳米结构中的气体吸附现象是重要的。协调空间这也将有助于新型多孔配位聚合物功能材料的设计和合理合成策略。少

项目成果

1-D cobalt(II) spin transition compound with strong interchain interaction: [Co(pyterpy)Cl(2)].X.

• DOI: 10.1021/ic049509b
• 发表时间: 2004-06
• 期刊: Inorganic chemistry
• 影响因子: 4.6
• 作者: S. Hayami;K. Hashiguchi;G. Juhász;M. Ohba;H. Ōkawa;Y. Maeda;K. Kato;K. Osaka;M. Takata;K. Inoue

Direct Obsevation of Bonding and Charge Ordering in (EDO-TTF)_2PF_6

(EDO-TTF)_2PF_6 中键合和电荷排序的直接观察

• 发表时间: 2004
• 期刊: Angew.Chem.Int'l Ed. 43
• 作者: Shinobu Aoyagi

Space-group symmetry for the peroviskite Ca0.3Sr0.7TiO3

钙钛矿 Ca0.3Sr0.7TiO3 的空间群对称性

• 发表时间: 2005
• 期刊: J.Phys. : Condens.Matter 17
• 作者: Rotaro Matstuda;Ryo Kitaura;Susumu Kitagawa;Yoshiki Kubota;Rodeion V. Belosludov;Tatsuo C. Kobayashi;Hirotoshi Sakamoto;Takashi Chiba;Masaki Takata;Yoshiyuki Kawazoe;Yoshimi Mita;Bao-Yun Sun et al.;R.Matsuda et al.;K.Yamamoto et al.;H.FUJISHITA et al.;T.SASAKI et al.;K.Hori et al.;S.Ishiwata et al.;T.Rachi et al.;C.J.Howard et al.
• 通讯作者: C.J.Howard et al.

Extremely long period-stacking structure in the Sb-Te binary system.

• DOI: 10.1107/s0108768105017714
• 发表时间: 2005-10
• 期刊: Acta crystallographica. Section B, Structural science
• 作者: K. Kifune;Y. Kubota;T. Matsunaga;N. Yamada

Guest shape-responsive fitting of porous coordination polymer with shrinkable framework.

• DOI: 10.1021/ja046925m
• 发表时间: 2004-10
• 期刊: Journal of the American Chemical Society
• 影响因子: 15
• 作者: R. Matsuda;R. Kitaura;S. Kitagawa;Y. Kubota;Tatsuo C. Kobayashi;S. Horike;M. Takata