2009 Fiscal Year Final Research Report
First principle calculations for intraand inter-molecular interactions of polynuclear metal complexes and theoretical elucidation of mechanisms of their physical properties.
| Project/Area Number |
19750046
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Single-year Grants |
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| Research Field |
Inorganic chemistry
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| Research Institution | Osaka University |
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Principal Investigator |
KITAGAWA Yasutaka Osaka University, 大学院・理学研究科, 助教 (60362612)
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| Project Period (FY) |
2007 – 2009
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| Keywords | 無機量子化学 / 多核遷移金属錯体 / 物性 / 磁気的相互作用 |
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| Research Abstract |
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.
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[Journal Article] Theoretical Studies on Sulfur and Metal Cation (Cu(II), Ni(II), Pd(II), and Pt(II))-Containing Artificial DNA2009
Author(s)
T. Matsui, H. Miyachi, Y. Nakanishi, Y. Shigeta, T. Sato, Y. Kitagawa, M. Okumura, K. Hirao
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Journal Title
J. Phys. Chem. B 113
Pages: 12790-12795
Peer Reviewed
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[Journal Article] Syntheses, Structures and Solid-State Properties of MMX Mixed-Valence Chains, [NiII/III 2(RCS2)4I]∞(R = Et, n-Pr and n- Bu): Evidence of a Spin-Peierls Transition2009
Author(s)
M. Mitsumi, Y. Yoshida, A. Kohyama, Y. Kitagawa, Y. Ozawa, M. Kobayashi, K. Toriumi, M. Tadokoro, N. Ikeda, M. Okumura, M. Kurmoo
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Journal Title
Inorg. Chem. 48
Pages: 6680-6691
Peer Reviewed
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[Journal Article] Geometry optimization method based on approximate spin projection and its application to F2, CH2, CH2OO and active site of Urease2007
Author(s)
Y. Kitagawa, T. Saito, M. Ito, M. Shoji, K. Koizumi, S. Yamanaka, T. Kawakami, M. Okumura, K. Yamaguchi
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Journal Title
Int. J. Quant. Chem. 107
Pages: 3094-3102
Peer Reviewed
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[Journal Article] Preparation, structure, and magnetic interaction of a Mn(hfac)2-bridged [2-(3-pyridyl)(nitronyl nitroxide)-Mn(hfac)2]2 chain complex2007
Author(s)
K. Okada, S. Beppu, K. Tanaka, M. Karatsu, K. Furuichi, M. Kozaki, S. Suzuki, D. Shiomi, K. Sato, T. Takui, Y. Kitagawa, K. Yamaguchi
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Journal Title
Chem. Commun.
Pages: 2485-2487
Peer Reviewed
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