Analyzes and Designs of Local Electronic Structures of Molecules and Chemical Reactions
分子局域电子结构与化学反应的分析与设计
基本信息
- 批准号:08305034
- 负责人:
- 金额:$ 4.54万
- 依托单位:
- 依托单位国家:日本
- 项目类别:Grant-in-Aid for Scientific Research (A)
- 财政年份:1996
- 资助国家:日本
- 起止时间:1996 至 1997
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
The purpose of this research is to make the theories more sophisticated and develop further to find out new principles in chemistry of general use through discussions and intimate cooperation between experimental chemists and theoreticians. The results so far obtained are summarized as follows. 1. By introducing a modification into the Hartree-Fock MO theory, the physical significance and the additivity of the pi electronic energy have been examined. 2. By applying the perturbation theory, the deformation of the highest occupied MO of cyclopentadiene has been clarified. The facial selectivity in cycloaddition has been discussed in terms of the shape of the orbital. 3. The mechanism of solvolysis in beta-substituted iodonium salts has been investigated. 4. The paths for the rearrangement of the square planar platinum (II) and related complexes have been studied by applying the density functional theory. In addition to the energy and structure calculations, orbital interactions by applying the Walsh diagram have indicated that some ligands chosen appropriately will provide stable tetrahedral Pt (II) and Pd (II) complexes that have not been found so far. 5. By taking reductive eliminations and activations of sp^3 C-H bonds as examples, ab initio Mo calculations have been demonstrated to be very useful in disclosing the molecular mechanisms of chemical reactions. 6. Sulfur complexes of molybdenum and tungsten having pentamethylcyclopentadienyl ligands have been synthesized and their clusters and stabilities have been studied from an electronic energy viewpoint. 7. Octahydro-4,4'-biphenanthrylidenes having twisted pi electron systems give optically active enantiomers. The stereochemistry of those enantiomers determined by theoretical calculations have been proved to be correct by experimental studies.
本研究的目的是通过实验化学家和理论家之间的讨论和密切合作,使理论更加完善和进一步发展,以发现通用化学的新原理。到目前为止所取得的结果总结如下。1.通过对Hartree-Fock分子轨道理论进行修正,考察了pi电子能量的物理意义和可加性。2.应用微扰理论,阐明了环戊二烯的最高占位分子轨道的形变。从轨道形状的角度讨论了环加成反应的表面选择性。3.研究了β-取代碘盐的溶解机理。4.应用密度泛函理论研究了正方形平面铂(II)及其相关络合物的重排途径。除了能量和结构计算外,应用Walsh图计算轨道相互作用表明,一些适当选择的配体将提供迄今尚未发现的稳定的四面体铂(II)和钯(II)配合物。5.以SP^3C-H键的还原消除和活化为例,证明了从头算方法在揭示化学反应的分子机理方面是非常有用的。6.合成了含五甲基环戊二烯配体的钼、钨硫络合物,并从电子能量的角度研究了它们的簇合物及其稳定性。7.具有扭曲pi电子体系的八氢-4,4‘-联苯亚甲基得到光学活性对映体。由理论计算确定的这些对映体的立体化学已被实验研究证明是正确的。
项目成果
期刊论文数量(9)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
S.Yamabe, T.Ishikawa: "Hydrogen-Bond Networks for Hydrolyses of Anhydrides" Journal of Organic Chemistry. 62. 7049-7053 (1997)
S.Yamabe、T.Ishikawa:“酸酐水解的氢键网络”有机化学杂志。
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- 影响因子:0
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- 通讯作者:
S.Yamabe,T.Dai: "Ketene Is a Dienophile for [4+2](Diels-Alder)Reactions across Its C=O Bond." Journal of the American Chemical Society. 118. 6518-6519 (1996)
S.Yamabe,T.Dai:“乙烯酮是一种亲双烯体,可在其 C=O 键上发生 [4 2](Diels-Alder) 反应。”
- DOI:
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- 影响因子:0
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S.Sakaki, K.Takeuchi, M.Sugimoto, H.Kurosawa: "Geometries,Bonding Nature and Relative Stabilities of Dinuclear Palladium (I) π-allyl and Mononuclear Palladium (II) π-Allyl Complexes. A Theoretical Study" Organometallics. 16. 2995-3003 (1997)
S.Sakaki、K.Takeuchi、M.Sugimoto、H.Kurosawa:“双核钯 (I) π-烯丙基和单核钯 (II) π-烯丙基配合物的几何结构、键合性质和相对稳定性。理论研究”有机金属学。 16. 2995-3003 (1997)
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M.Yagi,S.Tokita,K.Nagoshi,I.Ogino,M.Kaneko: "Activity Analysis of a Water Oxidation Catalyst Immobilized in a Polymer Membrane" Journal of the Chemical Society Faraday Transactions. 92. 2457-2461 (1996)
M.Yagi、S.Tokita、K.Nagoshi、I.Ogino、M.Kaneko:“聚合物膜中固定的水氧化催化剂的活性分析”化学会法拉第学报杂志。
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- 影响因子:0
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M.Tsuji, T.Ohwada, K.Shudo: "A CyclopropyI Group Shows Reverse Facial Selectivity Depending on the Bicyclic Ring System" Tetrahedron Letters. 38. 6693-6696 (1997)
M.Tsuji、T.Ohwada、K.Shudo:“环丙基基团根据双环系统显示出反向面选择性”四面体字母。
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FUJIMOTO Hiroshi其他文献
FUJIMOTO Hiroshi的其他文献
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{{ truncateString('FUJIMOTO Hiroshi', 18)}}的其他基金
Characterization of cancer-associated adipocytes and evaluation of its role in breast cancer
癌症相关脂肪细胞的表征及其在乳腺癌中的作用评估
- 批准号:
26461942 - 财政年份:2014
- 资助金额:
$ 4.54万 - 项目类别:
Grant-in-Aid for Scientific Research (C)
Evaluation of tactile perception about Braille, tactile guide map and tactile symbol
盲文、触觉指南图和触觉符号的触觉感知评估
- 批准号:
22300202 - 财政年份:2010
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$ 4.54万 - 项目类别:
Grant-in-Aid for Scientific Research (B)
Range extension control system of electric vehicle with advanced safety function
具有先进安全功能的电动汽车增程控制系统
- 批准号:
22246057 - 财政年份:2010
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$ 4.54万 - 项目类别:
Grant-in-Aid for Scientific Research (A)
Research on Nano-scale Servo Control for Atomic Force Microscope and Positioning Stage
原子力显微镜及定位台纳米级伺服控制研究
- 批准号:
20686028 - 财政年份:2008
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$ 4.54万 - 项目类别:
Grant-in-Aid for Young Scientists (A)
Development of technologies for older persons and persons with disabilities-Relationship between aging and tactile perception of human forefinger
老年人和残疾人技术开发——衰老与人类食指触觉感知之间的关系
- 批准号:
19300205 - 财政年份:2007
- 资助金额:
$ 4.54万 - 项目类别:
Grant-in-Aid for Scientific Research (B)
Study on Transparent-Resinous-Ultraviolet-Curing-Type Braille and tactile guide map for visually impaired
透明树脂紫外线固化型视障盲文触觉导引图的研究
- 批准号:
16300187 - 财政年份:2004
- 资助金额:
$ 4.54万 - 项目类别:
Grant-in-Aid for Scientific Research (B)
Impurity doping into semiconductors by electron irradiation with low energy
通过低能量电子辐照将杂质掺杂到半导体中
- 批准号:
14550338 - 财政年份:2002
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$ 4.54万 - 项目类别:
Grant-in-Aid for Scientific Research (C)
Development of New Frontier Orbital Theory
新前沿轨道理论发展
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11450328 - 财政年份:1999
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$ 4.54万 - 项目类别:
Grant-in-Aid for Scientific Research (B)
Exploration of Methods for the Design of Reactive Molecules and the Control of Stereoselectivity
反应分子设计及立体选择性控制方法探索
- 批准号:
08555214 - 财政年份:1996
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$ 4.54万 - 项目类别:
Grant-in-Aid for Scientific Research (A)
Molecular Mechanisms of Regio-and Stereoselections in the Reactions of Charcogen Coumpounds
碳元素化合物反应中区域选择和立体选择的分子机制
- 批准号:
07455338 - 财政年份:1995
- 资助金额:
$ 4.54万 - 项目类别:
Grant-in-Aid for Scientific Research (B)
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