Investigation of a method to determine distances between carbon atoms using solid-state NMR for structural analysis of amorphous samples

2019 Fiscal Year Final Research Report

• Project/Area Number: 16K17850
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Physical chemistry
• Research Institution: National Institute for Materials Science (2019); Kanazawa University (2016-2018)
• Principal Investigator: OHASHI Ryutaro 国立研究開発法人物質・材料研究機構, 先端材料解析研究拠点, NIMS特別研究員 (50533577)
• Project Period (FY): 2016-04-01 – 2020-03-31
• Keywords: 固体NMR / 原子間距離 / 構造解析 / 分子構造 / 非晶 / 交換NMR / 同種核相関 / アミノ酸

Outline of Final Research Achievements

In this project, in order to enable the structural analysis of amorphous materials using solid-state NMR, methods for determination of distances between carbon atoms (C-C distance) have been investigated for the purpose of improving distance information. Summary of the results obtained in this project is shown in the following, (1) Analytical formula to calculate exchange rates between carbon-13 atoms in 2D exchange NMR, which is applied for the C-C distance determination, was derived. Using the formula, C-C distances could be obtained with an accuracy of 3 % or less of the corresponding distances obtained by X-ray diffraction (X-ray distance) in two carbon-13 atoms directly bonded to each other. (2) In Valine whose one carbon atom was labeled on carbon-13, the four C-C distances between a carboxy carbon and other carbons were obtained with an accuracy of 12 % or less of the corresponding X-ray distances.

Free Research Field

物理化学

Academic Significance and Societal Importance of the Research Achievements

非晶物質を測定できる固体核磁気共鳴で同種原子間の距離測定が可能であることを示したことで、今後非晶物質のナノスケールでの構造解析が進めやすくなる。また、１つの炭素のみを標識した試料での成果は、今後構造解析にどのような試料が向いているかの指針となる。