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Proposal of New Method to Analyze NMR Parameters Separated by Factors to Control the Values, with Its Applications

Research Project

Project/Area Number 24550051
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Organic chemistry
Research InstitutionWakayama University

Principal Investigator

HAYASHI Satoko  和歌山大学, システム工学部, 准教授 (00294306)

Co-Investigator(Kenkyū-buntansha) NAKANISHI Waro  和歌山大学, システム工学部, 教授 (80110807)
Project Period (FY) 2012-04-01 – 2015-03-31
Project Status Completed (Fiscal Year 2014)
Budget Amount *help
¥5,590,000 (Direct Cost: ¥4,300,000、Indirect Cost: ¥1,290,000)
Fiscal Year 2014: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2013: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2012: ¥2,990,000 (Direct Cost: ¥2,300,000、Indirect Cost: ¥690,000)
Keywords量子化学計算 / NMR / 化学シフト / 結合定数 / 分子軌道 / 相対論効果 / カルコゲン / NMR化学シフト / 77Se NMR / 125Te NMR / 分子軌道法
Outline of Final Research Achievements

Much attention has been paid to propose a new method to analyze NMR parameters separately by factors to control the values. As a first step to achieve the purpose, NMR parameters are analyzed based on the contributions from occupied MOs (ψi) and transitions form ψi to vacant MOs (ψa), together with ψi to ψj, other occupied MOs. The nuclear spin-spin coupling constants were analyzed similarly. The treatment is applied to the 77Se NMR chemical shifts of methyl benzoate derivatives of S and Se. The paper reporting the results of the analysis was chosen as a selected paper of Bull. Chem. Soc. Jpn. The relativistic effect is also investigated, which are evaluated separately by the scalar terms and spin-orbit terms, since the spin-orbit terms should be considered separately from the factors. These results established firm basis to analyze NMR parameters separately by the factors. Further establishment of the method and applications to explain the observed results are in progress.

Report

(4 results)
  • 2014 Annual Research Report   Final Research Report ( PDF )
  • 2013 Research-status Report
  • 2012 Research-status Report
  • Research Products

    (26 results)

All 2015 2014 2013 2012 Other

All Journal Article (9 results) (of which Peer Reviewed: 9 results,  Acknowledgement Compliant: 1 results) Presentation (11 results) (of which Invited: 1 results) Book (5 results) Remarks (1 results)

  • [Journal Article] Photoinduced Regio- and Stereoselective Introduction of Phenylchalcogeno Moieties to Ethynylferrocene2014

    • Author(s)
      A. Nomoto, S. Hayashi, T. Fujiyama, T. Ikeda, K. Hirata, J. Tohoma, K. Kakiuchi, W. Nakanishi, and A. Ogawa
    • Journal Title

      Bulletin of the Chemical Society of Japan

      Volume: 87 Issue: 4 Pages: 550-552

    • DOI

      10.1246/bcsj.20130160

    • NAID

      130004059097

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Aromatic Selenoic, Selenothioic Diselenoic acid Salts : Isolation, Characterization, and 77Se NMR Spectra, Together with Theoretical Elucidation2014

    • Author(s)
      T. Murai, D. Nishi, S. Hayashi, and W. Nakanishi
    • Journal Title

      Bull. Chem. Soc. Jpn

      Volume: (印刷中) Issue: 6 Pages: 677-697

    • DOI

      10.1246/bcsj.20140018

    • NAID

      130004059120

    • Related Report
      2014 Annual Research Report 2013 Research-status Report
    • Peer Reviewed
  • [Journal Article] Relativistic effects on the 125Te and 33S NMR chemical shifts of various tellurium and sulfur species, together with 77Se of selenium congeners, in the framework of a zeroth-order regular approximation: applicability to tellurium compounds2014

    • Author(s)
      S. Hayashi, K. Matsuiwa and W. Nakanishi
    • Journal Title

      RSC Advances

      Volume: 4 Issue: 84 Pages: 44795-44810

    • DOI

      10.1039/c4ra07818g

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Role of dG/dw and dV/dw in AIM Analysis: An Approach to the Nature of Weak to Strong Interactions2013

    • Author(s)
      W. Nakanishi and S. Hayashi
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 117 Issue: 8 Pages: 1795-1803

    • DOI

      10.1021/jp3095566

    • Related Report
      2012 Research-status Report
    • Peer Reviewed
  • [Journal Article] Dynamic Behavior of Hydrogen Bonds from Pure Closed Shell to Shared Shell Interaction Regions Elucidated by AIM Dual Functional Analysis2013

    • Author(s)
      S. Hayashi, K. Matsuiwa, M. Kitamoto, and W. Nakanishi
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 117 Issue: 8 Pages: 1804-1816

    • DOI

      10.1021/jp3098928

    • Related Report
      2012 Research-status Report
    • Peer Reviewed
  • [Journal Article] Experimental and Theoretical Advances in Functional Understanding of Flavonoids as Anti-Tumor Agents2013

    • Author(s)
      B. V. Babu, N. K. Konduru, W. Nakanishi, S. Hayashi, N. Ahmed, and P. M. Mitrasinovic
    • Journal Title

      Anti-Cancer Agents in Medicinal Chemistry

      Volume: 13 Issue: 2 Pages: 307-332

    • DOI

      10.2174/1871520611313020017

    • Related Report
      2012 Research-status Report
    • Peer Reviewed
  • [Journal Article] Role of p(Z)-π(Ar/Nap) conjugation in structures of 1-(arylchalcogena)-naphthalenes for Z=Te versus Se, S and O : experimental and theoretical mvestigatio2012

    • Author(s)
      T.Nakai, M.Nishino, S.Hayashi, M.Hashimoto, W.Nakanishi
    • Journal Title

      Dalton Transactions

      Volume: 41(印刷中) Issue: 25 Pages: 7485-7497

    • DOI

      10.1039/c2dt30516j

    • Related Report
      2012 Research-status Report
    • Peer Reviewed
  • [Journal Article] Unusual Saddle-like Structure of (2-MeOC6H4CS)2S: Theoretical Studies and Comparison with its Oxygen Isologue2012

    • Author(s)
      O. Niyomura, Y. Kito, S. Kato, M. Ishida, M. Ebihara, S. Hayashi, W. Nakanishi
    • Journal Title

      Zeitschrift fur Anorganische und Allgemeine Chemie

      Volume: 638 Issue: 15 Pages: 2508-2520

    • DOI

      10.1002/zaac.201200357

    • Related Report
      2012 Research-status Report
    • Peer Reviewed
  • [Journal Article] Applications of Normal Coordinates of Internal Vibrations to Generate Perturbed Structures: Dynamic Behavior of Weak to Strong Interactions Elucidated by Atoms-in-Molecules Dual Functional Analysis2012

    • Author(s)
      W. Nakanishi, S. Hayashi, K. Matsuiwa, and M. Kitamoto
    • Journal Title

      Bulletin of the Chemical Society of Japan

      Volume: 85 Issue: 12 Pages: 1293-1305

    • DOI

      10.1246/bcsj.20110377

    • NAID

      130004153009

    • Related Report
      2012 Research-status Report
    • Peer Reviewed
  • [Presentation] セレン原子の関与する拡張超原子価結合にジアセチレンを介在させた多原子直線状結合系の構築2015

    • Author(s)
      松尾 力・林 聡子・中西 和郎
    • Organizer
      日本化学会第95春季年会
    • Place of Presentation
      日本大学理工学部 船橋キャンパス (千葉)
    • Year and Date
      2015-03-26 – 2015-03-29
    • Related Report
      2014 Annual Research Report
  • [Presentation] 125Te NMR化学シフトにおける相対論効果: ZORAレベルにおけるスカラーおよびスピン-軌道相互作用項の評価2014

    • Author(s)
      林聡子・松岩浩平・中西和郎
    • Organizer
      第41回有機典型元素化学討論会
    • Place of Presentation
      宇部市文化会館 (山口)
    • Year and Date
      2014-11-27 – 2014-11-29
    • Related Report
      2014 Annual Research Report
  • [Presentation] 拡張超原子価を有するアントラキノニルスルフェニルハライドの合成2014

    • Author(s)
      榎川和紘・林聡子・中西和郎
    • Organizer
      第41回有機典型元素化学討論会
    • Place of Presentation
      宇部市文化会館 (山口)
    • Year and Date
      2014-11-27 – 2014-11-29
    • Related Report
      2014 Annual Research Report
  • [Presentation] 窒素の孤立電子対による超原子価および拡張超原子価結合の設計と合成2014

    • Author(s)
      西井 祐樹、林 聡子、中西 和郎
    • Organizer
      日本化学会第94春季年会
    • Place of Presentation
      名古屋大学東山キャンパス(愛知)
    • Related Report
      2013 Research-status Report
  • [Presentation] ジアセチレン架橋した硫黄原子の関与する拡張超原子価結合系の構築2014

    • Author(s)
      見座 弘祥、林 聡子、中西 和郎
    • Organizer
      日本化学会第94春季年会
    • Place of Presentation
      名古屋大学東山キャンパス(愛知)
    • Related Report
      2013 Research-status Report
  • [Presentation] New Method to Analyze 77Se and 125Te NMR Chemical Shifts: A Proposal2013

    • Author(s)
      Waro Nakanishi and Satoko Hayashi
    • Organizer
      12th International Conference on the Chemistry of Selenium and Tellurium
    • Place of Presentation
      Cardiff University in UK
    • Related Report
      2013 Research-status Report
    • Invited
  • [Presentation] Analysis of NMR Chemical Shifts Decomposed into Contributions from Occupied Orbitals and Orbital-orbital Transitions2013

    • Author(s)
      Waro Nakanishi and Satoko Hayashi
    • Organizer
      12th International Conference on the Chemistry of Selenium and Tellurium
    • Place of Presentation
      Cardiff University in UK
    • Related Report
      2013 Research-status Report
  • [Presentation] Structural Determination of Arylselenides in Solutions: Orientational Effect on delta(Se) of p-YC6H4SeR2013

    • Author(s)
      Satoko Hayashi and Waro Nakanishi
    • Organizer
      12th International Conference on the Chemistry of Selenium and Tellurium
    • Place of Presentation
      Cardiff University in UK
    • Related Report
      2013 Research-status Report
  • [Presentation] 9-(パラ置換フェニルテラニル)トリプチセンにおける125Te NMR化学シフトの特徴と構造因子2013

    • Author(s)
      吉川 充生、林 聡子、中西 和郎
    • Organizer
      第40回有機典型元素化学討論会
    • Place of Presentation
      近畿大学(大阪)
    • Related Report
      2013 Research-status Report
  • [Presentation] Orientational Effect on 77Se NMR Chemical Shifts of Aryl Selenides as Standards for the Structural Determination in Solutions2012

    • Author(s)
      S. Hayashi, A. Tanioku, and W. Nakanishi
    • Organizer
      12th Eurasia Conference on Chemical Sciences - EuAsC2S-12
    • Place of Presentation
      Corfu, Greece
    • Related Report
      2012 Research-status Report
  • [Presentation] Relativistic Effect on 77Se NMR Chemical Shifts of Various Selenium Species in the Framework of Zeroth-Order Regular Approximation2012

    • Author(s)
      S. Hayashi, Y. Katsura, and W. Nakanishi
    • Organizer
      12th Eurasia Conference on Chemical Sciences - EuAsC2S-12
    • Place of Presentation
      Corfu, Greece
    • Related Report
      2012 Research-status Report
  • [Book] Chapter 13. 77Se NMR: Theoretical aspects and practical applications in Organoselenium Chemistry: Between Synthesis and Biochemistry2014

    • Author(s)
      Waro Nakanishi and Satoko Hayashi
    • Total Pages
      431
    • Publisher
      Bentham e-Book, Claudio Santi (Editor)
    • Related Report
      2014 Annual Research Report
  • [Book] "Chapter 13 77Se NMR: Theoretical Aspects and Practical Applications" in "Organoselenium Chemistry Between Synthesis and Biochemistry" edited by Claudio Santi2014

    • Author(s)
      Waro Nakanishi and Satoko Hayashi
    • Publisher
      Bentham e-Book
    • Related Report
      2013 Research-status Report
  • [Book] "Chapter 12.3 Hypervalent chalcogen compounds" in "Handbook of Chalcogen Chemistry: New Perspectives in Sulfur, Selenium and Tellurium" edited by Francesco Devillanova and Woolf-Walther Du Mont2013

    • Author(s)
      Satoko Hayashi and Waro Nakanishi
    • Publisher
      Royal Society of Chemistry
    • Related Report
      2013 Research-status Report
  • [Book] "Chapter 12.4 Theoretical calculations and NMR spectroscopy" in "Handbook of Chalcogen Chemistry: New Perspectives in Sulfur, Selenium and Tellurium" edited by Francesco Devillanova and Woolf-Walther Du Mont2013

    • Author(s)
      Waro Nakanishi and Satoko Hayashi
    • Publisher
      Royal Society of Chemistry
    • Related Report
      2013 Research-status Report
  • [Book] "Chapter 11 Recent Advances of Structural Chemistry of Organoselenium and Organotellurium Compounds" in " The Chemistry of Organic Selenium and Tellurium Compounds, Volume 4, Parts 1 and 2 Set (Patai's Chemistry of Functional Groups)" edited by Zvi Rappoport2013

    • Author(s)
      Waro Nakanishi, Satoko Hayashi, Masato Hashimoto, Massimiliano Arca, Maria Carla Aragoni, and Vito Lippolis
    • Publisher
      Wiley
    • Related Report
      2013 Research-status Report
  • [Remarks] 研究者総覧

    • URL

      http://wakarid.center.wakayama-u.ac.jp/ProfileRefRes_2042.html

    • Related Report
      2014 Annual Research Report

URL: 

Published: 2013-05-31   Modified: 2019-07-29  

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