First principle calculations for intraand inter-molecular interactions of polynuclear metal complexes and theoretical elucidation of mechanisms of their physical properties.

多核金属配合物分子内和分子间相互作用的第一原理计算及其物理性质机制的理论阐明。

• 批准号: 19750046
• 负责人: KITAGAWA Yasutaka
• 金额: $ 2.31万
• 依托单位: Osaka University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Young Scientists (B)
• 财政年份: 2007
• 资助国家: 日本
• 起止时间: 2007 至 2009
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-19750046/
• 关键词: 無機量子化学; 多核遷移金属錯体; 物性; 磁気的相互作用; 生物無機量子化学; 第一原理計算; スピン射影エネルギー微分法; MX錯体; DNA-metal錯体; 金属酵素活性中心; スピン射影構造適化(AP-opt)法; MMX錯体; スピン射影構造最適化法; AP-opt法; 物性パラメータ

In this study, I have three successful results for the investigation of polynuclear metal complexes. (1) The theoretical calculation regime for the large metal complexes, such as MX and MMX complexes, was established and the mechanisms of their physical properties were elucidated. (2) The electronic structures and the nature of polynuclear active sites of metalloprotaines, such as 4Fe4S and Cu2O2, were elucidated. (3) The approximately spin-projected energy derivative method was established for the expectation of their accurate structures with lower computational costs.

在本研究中，我对多核金属配合物的研究有三个成功的结果。(1)建立了MX、MMX等大金属配合物的理论计算体系，阐明了其物理性质的机制。(2)阐明了4Fe_4S和Cu_2O_2等金属蛋白酶的电子结构和多核活性中心的性质。(3)为了以较低的计算代价获得精确的结构，建立了近似自旋投影能量导数方法。

项目成果

Theoretical studies on ferromagnetic behavior of[Cr(C_5(CH_3)_5)_2]^+[TCNE]^- and [Mn(C_5(CH_3)_5)_2]^+[TCMQ]^-,

[Cr(C_5(CH_3)_5)_2]^ [TCNE]^- 和 [Mn(C_5(CH_3)_5)_2]^ [TCMQ]^- 铁磁行为的理论研究，

• 发表时间: 2007
• 期刊: Chemical Physics Letters 446
• 作者: 田邊真;馬渡あかね;石川尚子;小坂田耕太郎;中川裕揮・稲垣昭子・穐田宗隆;K. Koizumi
• 通讯作者: K. Koizumi

Theoretical analyses of exchange coupling (J) in one-dimensional (1-D) di- and poly-metal complexes(招待講演)

一维 (1-D) 二金属和多金属配合物中交换耦合 (J) 的理论分析（特邀报告）

• 发表时间: 2008
• 作者: A. Kobayashi;et al;Y. Kitagawa
• 通讯作者: Y. Kitagawa

BS DFT and BS HDFT studies on Cr-Cr sextuple bond from the viewpoint of electron correlation effects

从电子关联效应角度对Cr-Cr六键进行BS DFT和BS HDFT研究

• 发表时间: 2008
• 作者: Y. Takahashi;et.al.;Y. Kitagawa
• 通讯作者: Y. Kitagawa

Theoretical Studies on a Relation among structures, Electronic Structures and Physical Properties in Pt_2(dta)_4l complex

Pt_2(dta)_4l配合物结构、电子结构与物理性质关系的理论研究

• 发表时间: 2007
• 作者: 山下正廣;小島憲道編著;Y. Kitagawa
• 通讯作者: Y. Kitagawa

Theory of chemical bonds in metalloenzymes IV: Hybrid-DFT study of Rieske-type [2Fe-2S] clusters

• DOI: 10.1002/qua.21128
• 发表时间: 2007-03-05
• 期刊: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
• 影响因子: 2.2
• 作者: Shoji, Mitsuo;Koizumi, Kenichi;Yamaguchi, Kizashi
• 通讯作者: Yamaguchi, Kizashi