Theoretical Study of Complex Systems including Transition Metal Elements
过渡金属元素复杂体系的理论研究
基本信息
- 批准号:18066006
- 负责人:
- 金额:$ 35.65万
- 依托单位:
- 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:2006
- 资助国家:日本
- 起止时间:2006 至 2009
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
We theoretically investigated compex systems bearing transition etal elements. Important results are summarized below: In the MR-MP2 studies of inuclear transition metal complexes, the metal-metal bonding nature was clearly iscussed in terms of d orbital expansion. In the inverse sandwitch type complexes, spin ultiplicity was theoretically explained by considering d electron numbers. Several mportant elementary steps such as σ-bond activation and oxidative addition were heoretically investigated and their electronic processes were clearly displayed by lectronic structure calculations. Catalytic reactions by transition metal complexes, hich are important target of modern chemistry, were theoretically investigated here. ne of them is i-catalyzed phenyl-cynanation of alkyne, in which we clearly show the mportant role of Ni center. We also succeeded to present new model potential, rontier-Orbital-Consistent Effective Potential (FOC-EP) to incorporate electronic tructure effects of substituent. CCSD(T) calculation of large systems can be carried out ith this FOC-EP, to present bond energy correctly.
我们从理论上研究了含过渡埃塔尔元素的复合体系。主要结果如下:在对过渡金属配合物的MR-MP2研究中,从d轨道展开式的角度讨论了金属-金属的成键性质。在反sandwitch型配合物中,自旋多重性可以通过考虑d电子数得到理论解释。对σ键活化和氧化加成等几个重要的基元步骤进行了理论研究,并通过电子结构计算清楚地显示了它们的电子过程。过渡金属配合物催化反应是现代化学的重要研究对象。其中之一是催化炔的苯基氰化反应,我们清楚地表明了Ni中心的重要作用。我们还成功地提出了一种新的模型势--rontier-Orbital-Consistent Effective Potential(FOC-EP),它考虑了取代基的电子结构效应。用该方法可以进行大体系的CCSD(T)计算,以正确地给出键能。
项目成果
期刊论文数量(51)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
Theoretical Study of Transition Metal Complexes: DFT vs. Post-Hartree-Fock Method.
过渡金属配合物的理论研究:DFT 与 Post-Hartree-Fock 方法。
- DOI:
- 发表时间:2009
- 期刊:
- 影响因子:0
- 作者:肖 芝燕;松井裕章;田畑 仁;Shigeyoshi Sakaki
- 通讯作者:Shigeyoshi Sakaki
Theoretical study of C-H and N-H sigma-bond activation reactions by titinium(IV)-imido complex. Good understanding based on orbital interaction and theoretical proposal for N-H sigma-bond activation of ammonia.
- DOI:10.1021/ja071825c
- 发表时间:2007-06
- 期刊:
- 影响因子:15
- 作者:Noriaki Ochi;Y. Nakao;Hirofumi Sato;S. Sakaki
- 通讯作者:Noriaki Ochi;Y. Nakao;Hirofumi Sato;S. Sakaki
Deep Blue Mixed-Valenct PtIII-PtIII-PtII Complex [Pt3Br2 (?-pz)6] (pz = pyrazolate) Showing Valence-Detrapping Behavior in Solution
深蓝色混合价 PtIII-PtIII-PtII 络合物 [Pt3Br2 (?-pz)6](pz = 吡唑盐)在溶液中显示价态脱陷行为
- DOI:
- 发表时间:2006
- 期刊:
- 影响因子:0
- 作者:Keisuke Umakoshi;Takashi Kojima;Yung Hun Kim;Masayoshi Ohnishi;Yoshihide Nakao;Shigeyoshi Sakaki
- 通讯作者:Shigeyoshi Sakaki
The barrier origin on the reaction of CO2 + OH− in aqueous solution
- DOI:10.1016/j.cplett.2007.06.086
- 发表时间:2007-08
- 期刊:
- 影响因子:2.8
- 作者:K. Iida;D. Yokogawa;Hirofumi Sato;S. Sakaki
- 通讯作者:K. Iida;D. Yokogawa;Hirofumi Sato;S. Sakaki
Catalyses of Transition Metal Complexes. Well Understanding, Essence, and Prediction from Detailed Computational Results
过渡金属配合物的催化。
- DOI:
- 发表时间:2008
- 期刊:
- 影响因子:0
- 作者:H. Matsui;H. Tabata;榊茂好
- 通讯作者:榊茂好
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SAKAKI Shigeyoshi其他文献
SAKAKI Shigeyoshi的其他文献
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{{ truncateString('SAKAKI Shigeyoshi', 18)}}的其他基金
Theoretical Study of Complex Electronic Systems Including d Electron : Fundamental Understanding and Prediction by New Electronic Structure Calculation Method for Large Systems
包括d电子在内的复杂电子系统的理论研究:大系统新电子结构计算方法的基本理解和预测
- 批准号:
22000009 - 财政年份:2010
- 资助金额:
$ 35.65万 - 项目类别:
Grant-in-Aid for Specially Promoted Research
Theoretical Study of Flexible Molecular Systems Possessing Complexed Electronic Structure tOWARDS Reaction Design and Control
具有复杂电子结构的柔性分子体系的理论研究及其反应设计与控制
- 批准号:
18350005 - 财政年份:2006
- 资助金额:
$ 35.65万 - 项目类别:
Grant-in-Aid for Scientific Research (B)
Molecular Theory for Real System
真实系统的分子理论
- 批准号:
18066009 - 财政年份:2006
- 资助金额:
$ 35.65万 - 项目类别:
Grant-in-Aid for Scientific Research on Priority Areas
Theoretical Study of Flexible Molecular Systems Possessing Complexed Electronic Structure Towards Reaction Design and Control
具有复杂电子结构的柔性分子体系对反应设计与控制的理论研究
- 批准号:
15350012 - 财政年份:2003
- 资助金额:
$ 35.65万 - 项目类别:
Grant-in-Aid for Scientific Research (B)
Reaction Design and Control of Comlex Electronic System. Tbeoretical Study
复杂电子系统的反应设计与控制。
- 批准号:
11166253 - 财政年份:1999
- 资助金额:
$ 35.65万 - 项目类别:
Grant-in-Aid for Scientific Research on Priority Areas (A)
Dynamics of Electron Transfer and Energy Transfer by New Chiral Photosensitizers
新型手性光敏剂的电子转移和能量转移动力学
- 批准号:
09044096 - 财政年份:1997
- 资助金额:
$ 35.65万 - 项目类别:
Grant-in-Aid for Scientific Research (B).
Dynamics of Electron Transfer and Energy Transfer by Newly Synthesized Asymmetric Photosensitizer
新合成的不对称光敏剂的电子转移和能量转移动力学
- 批准号:
09305057 - 财政年份:1997
- 资助金额:
$ 35.65万 - 项目类别:
Grant-in-Aid for Scientific Research (A)
Stereoselective Photoreactions With New Coppe (1) Complexes Possessing A Chiral Conjugate Ligand
具有手性共轭配体的 New Coppe (1) 配合物的立体选择性光反应
- 批准号:
06640729 - 财政年份:1994
- 资助金额:
$ 35.65万 - 项目类别:
Grant-in-Aid for General Scientific Research (C)
New Reduction Catalysis by Dinuclear Transition-metal Complexes of Gable Porphyrin
山墙卟啉双核过渡金属配合物的新型还原催化
- 批准号:
03640524 - 财政年份:1991
- 资助金额:
$ 35.65万 - 项目类别:
Grant-in-Aid for General Scientific Research (C)
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