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

我们研究的目的是通过使用高光彩同步源在Spring-8和MEM-8和MEM（最大入口法）/Rietveld电荷密度分析的原位粉末衍射实验来确定纳米协调空间的精确晶体结构，包括电子密度，纳米协调空间和吸附分子。精确的结构信息将使我们能够理解纳米协调空间中主机框架和客体分子之间的相互作用机制。我们已经揭示了多孔配位聚合物的各种晶体结构，并吸附了气体分子。在CPL-1上的氢吸附，在纳米渠道中清楚地观察到了吸附的氢分子的电子密度。从结果表明，金属氧单元与氢分子的有吸引力的相互作用位点有关，孔壁上的空腔非常适合氢分子的尺寸，对于有效的氢气量很重要。CPL-1被发现储存乙炔具有极高的密度，超过室温下的安全性。从MEM电荷密度中，发现乙炔分子被与孔壁上的氧原子双重氢键捕获。此外，还首次揭示了乙炔吸附的中间吸附状态。通过添加吸附现象对结构变化的信息非常重要，对于可行的多孔框架设计非常重要，并且需要开发基于MEM电荷密度的静电潜力，并且发现在理解来宾和宿主框架之间的分子间相互作用很有用。在该项目中获得的精确结构信息可用于对GOSERIDEN nENAN PENOMENAMENA inan nes nan nes nean sann synan nes nes nean nes nean nes nean synan nes nean nes nan nes nean nes nan nes nan nes nan。它还将有助于新型多孔配位聚合物作为功能材料的设计和合理合成策略。较少的

项目成果

Formation and characterization of crystalline molecular arrays of gas molecules in a 1-dimensional ultramicropore of a porous copper coordination polymer

• DOI: 10.1021/jp054411j
• 发表时间: 2005-12-15
• 期刊: JOURNAL OF PHYSICAL CHEMISTRY B
• 影响因子: 3.3
• 作者: Kitaura, R;Matsuda, R;Suzuki, M
• 通讯作者: Suzuki, M

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.

Metastable sorption state of a metal-organic porous material determined by in situ synchrotron powder diffraction

• DOI: 10.1002/anie.200600976
• 发表时间: 2006-01-01
• 期刊: ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
• 影响因子: 16.6
• 作者: Kubota, Yoshiki;Takata, Masaki;Kobayashi, Tatsuo C.
• 通讯作者: Kobayashi, Tatsuo C.

The MEM/Rietveld method with nano-applications-accurate charge-density studies of nano-structured materials by synchrotron-radiation powder diffraction

纳米应用的 MEM/Rietveld 方法 - 通过同步辐射粉末衍射对纳米结构材料进行精确的电荷密度研究

• 发表时间: 2007
• 期刊: Acta Cryst. A 64
• 作者: Yoshiki Kubota;Masaki Takata;Tatsuo C. Kobayashi;S. Kitagawa;Ayumi Ishii;Masaki Takata
• 通讯作者: Masaki Takata