Fusion and development of multiconfigurational electronic state theory and integral equation theory suitable for quasidegenerate systems in solution
| Project/Area Number |
15K05392
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | Kyushu University |
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Principal Investigator |
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| Research Collaborator |
YOSHIDA Norio
WATANABE Yoshihiro
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| Project Period (FY) |
2015-04-01 – 2019-03-31
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| Project Status |
Completed (Fiscal Year 2018)
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| Budget Amount *help |
¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2017: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2016: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2015: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
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| Keywords | 理論化学 / 擬縮退系 / 多配置電子状態理論 / 液体の積分方程式理論 / 相対論的電子状態理論 / シミュレーション手法 |
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| Outline of Final Research Achievements |
We developed multiconfigurational methods applicable to complicated electronic structures of large molecules and integral-equation-theory based methods for quasidegenerate system in solution phase, and applied them to chemical phenomena in solutions including biological and metal systems: Coordination structure and excitation spectra of Cu(II)-water complexes in aqueous solution; Solvatochromism and preferential solvation of Brooker's merocyanine in water-methanol mixtures; Complex formation of p-carboxybenzeneboronic acid with a monosaccharide; Ion dependence of carbohydrate binding of CBM36; Size-dependent adsorption sites in a Prussian blue nanoparticle, etc.
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| Academic Significance and Societal Importance of the Research Achievements |
溶液内化学過程を分子論的に取り扱う基本的な手法を与えるとともに，触媒化学，生物化学，生物物理など，工業・医療・創薬等を支える基礎的分野への知見を提供した。
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Report
(5 results)
Research Products
(38 results)
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[Journal Article] Syntheses, Properties, and Catalytic Activities of Metal(II) Complexes and Free Bases of Redox-Switchable 20π, 19π, and 18π 5,10,15,20-Tetraaryl-5,15-diazaporphyrinoids2017
Author(s)
Keisuke Sudoh, Takaharu Satoh, Toru Amaya, Ko Furukawa, Mao Minoura, Haruyuki Nakano, Yoshihiro Matano
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Journal Title
Chem. Eur. J.
Volume: 23
Issue: 64
Pages: 16364-16373
DOI
Related Report
Peer Reviewed
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[Journal Article] Redox-Switchable 20π-, 19π-, and 18π-Electron 5,10,15,20-Tetraaryl-5,15-diazaporphyrinoid Nickel(II) Complexes2016
Author(s)
Takaharu Satoh, Mao Minoura, Haruyuki Nakano, Ko Furukawa, Yoshihiro Matano
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Journal Title
Angew. Chem. Int. Ed.
Volume: 55
Issue: 6
Pages: 2235-2238
DOI
Related Report
Peer Reviewed
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