Design of chemical Reactions based on the Crystal Structures
基于晶体结构的化学反应设计
基本信息
- 批准号:60303027
- 负责人:
- 金额:$ 3.14万
- 依托单位:
- 依托单位国家:日本
- 项目类别:Grant-in-Aid for Co-operative Research (A)
- 财政年份:1985
- 资助国家:日本
- 起止时间:1985 至 1987
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
Relationships between crystal structures and reaction mechanism were studied cooperatively by X-ray Crystallographers, organic chemists and physical chemists. Many interesting results were obtained about the molecular design and the control of chemical ractions by use of the crystalline field.1. Chiral host compounds effective for optical resolution were found and chiral photoreactions in crystalline inclusion complexes were controlled (Toda). Crystalline-state reaction and - photoisomerization of cobaloxime complexes were studied by X-ray analysis (Ohashi).2. Based on X-ray structure analysis selective inclusion phenomena of cyclodextrins and -binaphthol were demonstrated (Fujiwara). The crystal structure of the synthetic moldenite was studied by an X-ray method and a behavior of the adsorbed ethylene on mordenite was observed by IR spectra (Ito).3. Orientation of surface molecules and reactions were investigated by Penning ionization electron spectroscopy (Harada). The mechanism of the topotactic formation and structure change in polyphthalocyanine caused by iodine doping were observed directly by high-resolution electron microscopy (Kobayashi).4. The mechanism of polymerization induced by irradiation and the interaction of enzymes with thier substrates were studied on the bases of X-ray structure analysis (Kai). The molecular design for new metallic CT complexes, multi-stage redox system, and the structure analysis were carried out (Nakasuji). Based on the X-ray structure analysis reaction paths via hypervalent intermediates and inter- or intramolecular interactin in the hypervalent sulfur compounds were investigated (Iwasaki).5. Molecular design for natural products was carried out by use of molecular mechanics (Osawa). Quantum chemical interpretation of oxidation number and -electronic structure was made with ab initio molecular orbitals (Hosoya).
x射线晶体学家、有机化学家和物理化学家共同研究了晶体结构与反应机理之间的关系。利用晶体场在分子设计和化学反应控制方面获得了许多有趣的结果。发现了对光学分辨率有效的手性宿主化合物,并控制了晶体包合物中的手性光反应(Toda)。通过x射线分析研究了钴胺肟配合物的晶态反应和光异构化(Ohashi)。基于x射线结构分析,证明了环糊精和-双酚的选择性包合现象(Fujiwara)。用x射线法研究了合成丝光沸石的晶体结构,并用红外光谱(Ito)观察了乙烯吸附在丝光沸石上的行为。用Penning电离电子能谱(Harada)研究了表面分子的取向和反应。利用高分辨率电子显微镜(Kobayashi)直接观察了碘掺杂引起聚酞菁拓扑结构形成和结构变化的机理。在x射线结构分析(Kai)的基础上,研究了辐照诱导聚合的机理以及酶与底物的相互作用。进行了新型金属CT配合物的分子设计、多级氧化还原体系和结构分析(Nakasuji)。基于x射线结构分析,研究了高价硫化合物中通过高价中间体和分子间或分子内相互作用的反应路径(Iwasaki)。利用分子力学对天然产物进行分子设计(Osawa)。用从头算分子轨道(Hosoya)对氧化数和电子结构进行了量子化学解释。
项目成果
期刊论文数量(130)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
Haruo Hosoya: ″Mathematics and Computational Concepts in Chemistry″.N. Trinajstic ed.,Ellis Horwood, Chichester, England. CHAP.11. 110-123 (1986)
Haruo Hosoya:“化学中的数学和计算概念”。Trinajtic ed.,Ellis Horwood,英国奇切斯特第 110-123 章(1986 年)。
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IWASAKI Fujiko其他文献
IWASAKI Fujiko的其他文献
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{{ truncateString('IWASAKI Fujiko', 18)}}的其他基金
Phase transitions of organic crystals caused by conformational changes of alkyl chains : observation of intermediate stages with a temperature-resolved single crystal diffraction method
由烷基链构象变化引起的有机晶体的相变:用温度分辨单晶衍射法观察中间阶段
- 批准号:
12640490 - 财政年份:2000
- 资助金额:
$ 3.14万 - 项目类别:
Grant-in-Aid for Scientific Research (C)
Distributions of Electron-Densities of Organic Magnetic Crystals
有机磁性晶体的电子密度分布
- 批准号:
08454180 - 财政年份:1996
- 资助金额:
$ 3.14万 - 项目类别:
Grant-in-Aid for Scientific Research (B)
Structure Analysis of Unstable Crystals using Rapid X-ray Measurement System
使用快速 X 射线测量系统分析不稳定晶体的结构
- 批准号:
04504002 - 财政年份:1992
- 资助金额:
$ 3.14万 - 项目类别:
Grant-in-Aid for Developmental Scientific Research (A)
Dynamic Structures of Organic Crystals
有机晶体的动态结构
- 批准号:
04303010 - 财政年份:1992
- 资助金额:
$ 3.14万 - 项目类别:
Grant-in-Aid for Co-operative Research (A)
The Distribution of Charge Density of Hypervalent Organic Sulfur Compounds
高价有机硫化合物的电荷密度分布
- 批准号:
03453161 - 财政年份:1991
- 资助金额:
$ 3.14万 - 项目类别:
Grant-in-Aid for General Scientific Research (B)