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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| Project Status |
Completed (Fiscal Year 2017)
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| Budget Amount *help |
¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000)
Fiscal Year 2017: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2016: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2015: ¥2,730,000 (Direct Cost: ¥2,100,000、Indirect Cost: ¥630,000)
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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 / 量子化学 / スピン射影（AP）法 / ビラジカル / 遷移状態 / スピン非制限（BS）法 |
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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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Report
(4 results)
Research Products
(30 results)
