| Project Area | Molecular Science for Supra Functional Systems ? Development of Advanced Methods for Exploring Elementary Process |
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| Project/Area Number |
19056005
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| Research Category |
Grant-in-Aid for Scientific Research on Priority Areas
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| Allocation Type | Single-year Grants |
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| Review Section |
Science and Engineering
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| Research Institution | Kyushu University |
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Principal Investigator |
SEKIYA Hiroshi 九州大学, 大学院・理学研究院, 教授 (90154658)
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| Co-Investigator(Kenkyū-buntansha) |
OHASHI Kazuhiko 九州大学, 大学院・理学研究院, 准教授 (80213825)
SAKOTA Kenji 九州大学, 大学院・理学研究院, 助教 (80346767)
NANBU Shinkoh 上智大学, 理工学部, 教授 (00249955)
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| Project Period (FY) |
2007 – 2011
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| Project Status |
Completed (Fiscal Year 2011)
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| Budget Amount *help |
¥80,300,000 (Direct Cost: ¥80,300,000)
Fiscal Year 2011: ¥7,700,000 (Direct Cost: ¥7,700,000)
Fiscal Year 2010: ¥7,700,000 (Direct Cost: ¥7,700,000)
Fiscal Year 2009: ¥9,600,000 (Direct Cost: ¥9,600,000)
Fiscal Year 2008: ¥27,500,000 (Direct Cost: ¥27,500,000)
Fiscal Year 2007: ¥27,800,000 (Direct Cost: ¥27,800,000)
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| Keywords | プロトン移動 / 水素結合 / 赤外分光 / ゆらぎ / 金属・溶媒和 / 配位構造 / 非断熱遷移 / 波束発展法 / 高次系 / クラスター / MDシミュレーション / 光異性化 / 量子化学計算 / 電子スペクトル / 電荷移動 / 金属溶媒和クラスター / 分子高次系 / 協同効果 / 電子・振動スペクトル |
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| Research Abstract |
In this project, we investigated the excited-state multiple-proton transfer reactions in hydrogen-bonded clusters and coordination and solvation structures of the metal ions in the gas phase with frequency-resolved spectroscopy. Picosecond time resolved spectroscopy was used to measure the excited-state decay times that provide information on the mechanisms of excited-state multiple-proton transfer and the isomerization of hydrogen-bonded network. These experiments provided new specific features on the excited-state dynamics involving the proton transfers and an isomerization of the hydrogen-bonded networks. This study has been extended to investigate the water migrations in model amide-water clusters. A clear evidence of the migration of the water in the C=O site to the NH site was observed by ionizing acetoanilide-water or formanilide-water 1:1 cluster. We applied infrared spectroscopy to gas-phase cluster ions prepared by stepwise addition of solvent molecules (water, ammonia, methanol, etc.) to a singly charged metal ion (Mg, V, Fe, Co, Ni, Cu, Ag). Analyses of the IR spectra with the aid of theoretical calculations provide information on the coordination and solvation structures of the metal ions. These structures were compared with those in the solution phase. A wave-packet propagation approach to describe electronically nonadiabatic chemical dynamics was developed by combining the semiclassical frozen Gaussian method for adiabatic propagation on single potential energy surface and the scattering theory used to incorporate the effect of nonadiabatic transition. This theory has been applied to calculations of nonadiabatic wave packet dynamics of several systems.
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