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Assignments of Low-Frequency Vibrational Modes of Crystalline Polymers by Using a Fragment Method and Analysis of the Higher-Order Structures

Research Project

Project/Area Number 17K17860
Research Category

Grant-in-Aid for Young Scientists (B)

Allocation TypeMulti-year Fund
Research Field Polymer chemistry
Analytical chemistry
Research InstitutionOsaka University

Principal Investigator

Yamamoto Shigeki  大阪大学, 理学研究科, 助教 (60552784)

Research Collaborator OZAKI Yukihiro  
SATO Harumi  
HOSHINA Hiromichi  
Project Period (FY) 2017-04-01 – 2019-03-31
Project Status Completed (Fiscal Year 2018)
Budget Amount *help
¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000)
Fiscal Year 2018: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2017: ¥3,900,000 (Direct Cost: ¥3,000,000、Indirect Cost: ¥900,000)
Keywords高分子構造 / スペクトル分析 / 高分子構造・物性
Outline of Final Research Achievements

It is important to analyze the higher-order structures of crystalline polymers in relation to their structures and functions. The low-frequency vibrational spectroscopies are sensitive to the polymer structures and can be simple analytical methods of them. However, the low-frequency modes haven’t been fully assigned yet. Here, we successfully developed a low-frequency Raman spectrometer and achieved the assignments of the low-frequency modes of nylon 6, a typical crystalline polyamide, by applying a fragment-based DFT calculation to the spectral interpretation.

Academic Significance and Societal Importance of the Research Achievements

結晶性ポリマー,特に繊維素材として使用されることの多いナイロン6の低波数振動モードを,独自の量子力学計算に基づいて帰属できたことは,世界的に見て新しく,重要な成果である。ナイロン6の低波数振動ピークの強度はナイロン6結晶の面間隔と相関するが,その原因をピーク帰属に基づいて推測することができた。今後,低波数振動分光を,結晶性ポリマーの高次構造を解析する簡便な分析手法として使用する際に,今回得られた帰属は必須の情報となるであろう。

Report

(3 results)
  • 2018 Annual Research Report   Final Research Report ( PDF )
  • 2017 Research-status Report
  • Research Products

    (11 results)

All 2018 2017 Other

All Journal Article (3 results) (of which Int'l Joint Research: 1 results,  Peer Reviewed: 3 results,  Acknowledgement Compliant: 1 results) Presentation (5 results) (of which Int'l Joint Research: 2 results,  Invited: 2 results) Book (1 results) Remarks (2 results)

  • [Journal Article] Three different kinds of weak C-H...O=C inter- and intramolecular interactions in poly( ε -caprolactone) studied by using terahertz spectroscopy, infrared spectroscopy and quantum chemical calculations2018

    • Author(s)
      Funaki Chihiro、Yamamoto Shigeki、Hoshina Hiromichi、Ozaki Yukihiro、Sato Harumi
    • Journal Title

      Polymer

      Volume: 137 Pages: 245-254

    • DOI

      10.1016/j.polymer.2018.01.025

    • Related Report
      2017 Research-status Report
    • Peer Reviewed
  • [Journal Article] Establishing the link between fibril formation and Raman optical activity spectra of insulin2017

    • Author(s)
      Kessler Jiri、Yamamoto Shigeki、Bour Petr
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 19 Issue: 21 Pages: 13614-13621

    • DOI

      10.1039/c7cp01556a

    • Related Report
      2017 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Low-Frequency Vibrational Modes of Poly(glycolic acid) and Thermal Expansion of Crystal Lattice Assigned On the Basis of DFT-Spectral Simulation Aided with a Fragment Method2017

    • Author(s)
      Shigeki Yamamoto, Mai Miyada, Harumi Sato, Hiromichi Hoshina, and Yukihiro Ozaki
    • Journal Title

      J. Phys. Chem. B

      Volume: 121 Issue: 5 Pages: 1128-1138

    • DOI

      10.1021/acs.jpcb.6b11304

    • Related Report
      2017 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Presentation] Raman Optical Activity for Structural Analysis of Proteins2018

    • Author(s)
      Shigeki Yamamoto
    • Organizer
      26rd International Conference on Raman Spectroscopy
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] ラマン光学活性によるa-ヘリックス構造の解析: 溶媒誘電率および構造平衡についての検討2018

    • Author(s)
      木村文哉,塚原聡,山本茂樹
    • Organizer
      日本分析化学会第67年会
    • Related Report
      2018 Annual Research Report
  • [Presentation] 低波数ラマン光学活性による 溶液中ポリ-l-アラニンの構造解析2018

    • Author(s)
      山本茂樹
    • Organizer
      日本分析化学会第67年会
    • Related Report
      2018 Annual Research Report
  • [Presentation] Development of a Right-Angle Spectrometer for the Faster Measurement of Raman Optical Activity2018

    • Author(s)
      Shigeki Yamamoto
    • Organizer
      International Conference on Advancing Molecular Spectroscopy
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 量子力学計算による結晶性ポリエステル低周波振動と高次構造相関2017

    • Author(s)
      山本茂樹
    • Organizer
      日本分光学会年次講演会
    • Related Report
      2017 Research-status Report
    • Invited
  • [Book] Frontiers of Quantum Chemistry, Chapter “Calculation of Vibrational Spectra of Large Molecules from Their Fragments”2017

    • Author(s)
      Shigeki Yamamoto and Petr Bour
    • Total Pages
      512
    • Publisher
      Springer
    • ISBN
      9789811056505
    • Related Report
      2017 Research-status Report
  • [Remarks] 所属研究室のホームページ

    • URL

      http://www.chem.sci.osaka-u.ac.jp/lab/watarai/

    • Related Report
      2018 Annual Research Report
  • [Remarks] 大阪大学大学院理学研究科化学専攻分析化学研究室

    • URL

      http://www.chem.sci.osaka-u.ac.jp/lab/tsukahara/

    • Related Report
      2017 Research-status Report

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Published: 2017-04-28   Modified: 2020-03-30  

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