2017 Fiscal Year Final Research Report
Deepening of biradical transition state calculation method and elucidation of reaction mechanism in real molecule systems
| Project/Area Number |
15KT0143
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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 | 特設分野 |
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| Research Field |
Transition State Control
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| Research Institution | Osaka University |
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Principal Investigator |
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| Co-Investigator(Kenkyū-buntansha) |
齋藤 徹 広島市立大学, 情報科学研究科, 助教 (80747494)
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| Research Collaborator |
ASAOKA Mizuki
MIYAGI Koji
TERAMOTO Rena
NATORI Yoshiki
AOKI Shogo
ERA Iori
TADA Hayato
NAKANO Masayoshi
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| Project Period (FY) |
2015-07-10 – 2018-03-31
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| Keywords | スピン非制限(BS)法 / スピン混入誤差 / 近似スピン射影法 / ビラジカル構造 |
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| Outline of Final Research Achievements |
Estimation of energies and structures of the transition state is a important subject to consider the reaction mechanism. And it would give us an important information for molecular design as well as reaction design and reaction control if we can expect the biradical transition state quantitatively. Since the Broken-symmetry (BS) method would be quite effective method for the biradical reaction mechanism. However, the BS method has a spin contamination error. Our group has developed a method to eliminate the error from the first and second derivatives of the BS energy (AP method). However, a further development was necessary to apply it to the BS transition state. In this regard, we succeeded several points in this project. First, we could combine the semi-empirical method and the AP method. For the purpose, we developed the new parameter of the semi-empirical method especially for the AP method. In addition, we applied those method to binuclear copper(II) complexes.
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| Free Research Field |
量子化学、理論化学、物理化学、理論錯体化学
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