| Project/Area Number |
18K05081
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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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| Review Section |
Basic Section 33010:Structural organic chemistry and physical organic chemistry-related
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| Research Institution | Wakayama University |
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Principal Investigator |
HAYASHI SATOKO 和歌山大学, システム工学部, 准教授 (00294306)
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| Co-Investigator(Kenkyū-buntansha) |
中西 和郎 和歌山大学, 学内共同利用施設等, 名誉教授 (80110807)
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| Project Period (FY) |
2018-04-01 – 2021-03-31
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| Project Status |
Completed (Fiscal Year 2020)
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| Budget Amount *help |
¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Fiscal Year 2020: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2019: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2018: ¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000)
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| Keywords | NMR化学シフト / 結合定数 / 量子化学計算 / 分子軌道法 / 相対論効果 / 有機典型元素化合物 / Slater-type原子軌道 / スピン結合定数 |
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| Outline of Final Research Achievements |
We avoided the analysis of esoteric magnetic phenomena in the nuclear magnetic resonance (NMR) method, and aimed for a simpler and more intuitive analysis that would be useful for functional evaluation and development of materials. We worked on expanding and visualizing the applicable range of the δ value and J value analysis methods based on the molecular orbital method.
It was clarified that the δ value can be decomposed into the contribution of each occupied orbit and the contribution of the transition from each occupied orbit to each unoccupied orbit for evaluation. It was also revealed that the 77Se nucleus is the limit atom whose relativistic effect is negligible. The J value is said to be largely contributed by the Fermi contact term, but we also found a system governed by the paramagnetic spin-orbit interaction. A method based on each molecular orbital method was established for the components of the δ value and the J value.
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| Academic Significance and Societal Importance of the Research Achievements |
NMR法は、物質科学の研究において極めて重要な手段である。有機化学の実験室では、NMR測定は日常頻繁に行われ、δ値やJ値を中心に解析され、化合物の同定や構造解析、反応追跡等に役立てている。しかしこれらのデータは極めて重要な情報を多く含んでいるが、物質の機能評価や開発に用いられることは少ない。δ値やJ値が本質的に磁気的現象によるため、その詳細な解釈が複雑かつ難解だからである。また高周期元素では、相対論効果のため解釈がさらに難解となる。
難解な磁気的現象の詳細な解析を避け、より簡便で直感的に理解し易いNMRデータの起源を各分子軌道に求めた本成果の方法は、物質の機能評価や開発に役立つと期待される。
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