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2005 Fiscal Year Final Research Report Summary

ANALYSIS OF DYNAMIC STRUCTURE WITH CHEMICAL SHIFT SIMULATION METHOD

Research Project

Project/Area Number 15350025
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Research Field Organic chemistry
Research InstitutionHIROSHIMA UNIVERSITY

Principal Investigator

FUKAZAWA Yoshimasa  Hiroshima University, Graduate School of Science, Professor, 大学院・理学研究科, 教授 (50004502)

Co-Investigator(Kenkyū-buntansha) IWAMOTO Hajime  Hiroshima University, Graduate School of Science, Reseach Associate, 大学院・理学研究科, 助手 (80304393)
Project Period (FY) 2003 – 2005
KeywordsChemical Shift Simulation / Induced Magnetic Shielding / New Chiral Auxiliary / Absolute Configuration / Porphvrin Ring Current / 環電流効果
Research Abstract

Determination of significantly populated conformers in extremely flexible molecules is a matter of long-standing interest. It is desirable to develop an efficient method for the conformational analysis of the flexible compounds. NMR chemical shifts reflect molecular structure. Hence, variation in the local environment affects chemical shieldings, and the change in chemical shifts of nuclei caused by adjacent substituents provides valuable information about the relative arrangement of the nuclei under study with respect to these nearby substituents. The chemical shift changes caused by the nearby substituents can thus be applicable for conformational analysis. From this point of view, we have developed an efficient method for conformational analysis of flexible organic compounds by using chemical shift simulation technique. The followings are the results of the project.
(1) Magnetic shielding effects of polar functional groups were successfully estimated and were applied for the conformational analysis of the flexible compounds, including cyclophanes, molecular tweezers, and their supramolecular complexes.
(2) A very useful model of porphyrin ring current effect was developed by using a classical line current approximation. It was found that the model can successfully elucidate the structures of several dicarboxylate complexes of Sn^<(IV)> porphyrins in solution.
(3) The newly developed method for the conformational analysis by using chemical shift simulation technique was found to be highly efficient for the structure elucidation of flexible organic compounds.

  • Research Products

    (22 results)

All 2006 2005 2004 2003

All Journal Article (22 results)

  • [Journal Article] Determination of absolute configuration of secondary alcohols using new chiral auxiliary and chemical shift calculation2006

    • Author(s)
      Yoshimasa Fukazawa
    • Journal Title

      Tetrahedron Letters 47・10

      Pages: 1519-1523

    • Description
      「研究成果報告書概要(和文)」より
  • [Journal Article] Structure elucidation of dicarboxylate complex of Sn^<IV> porphyrin with a ring current effect model2006

    • Author(s)
      H.Iwamoto
    • Journal Title

      Tetrahedron 62

      Pages: 2789-2798

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] Supramolecular Nano Networks Formed by Molecular-Recognition-Directed Self-Assembly of Ditopic Calix[5]arene and Dumbbell[60]Fullerene2005

    • Author(s)
      Yoshimasa Fukazawa
    • Journal Title

      Journal of the American Chemical Society 127・25

      Pages: 8936-8937

    • Description
      「研究成果報告書概要(和文)」より
  • [Journal Article] Calix[5]arene-based receptor for dumb-bell shaped C_<120>2005

    • Author(s)
      Yoshimasa Fukazawa
    • Journal Title

      Bulletin of the Chemical Society of Japan 78・5

      Pages: 768-770

    • Description
      「研究成果報告書概要(和文)」より
  • [Journal Article] Conformational analysis of dinaphthalence-1-carboxylate complex of Sn^<IV>(tetraphenylporphyrin)2005

    • Author(s)
      Yoshimasa Fukazawa
    • Journal Title

      Heterocycles 65・

      Pages: 523-529

    • Description
      「研究成果報告書概要(和文)」より
  • [Journal Article] Shielding effect of thioether C-S bond from proton chemical shifts of 4-thia-5α- and 4-thia-5β- androstane-17-ones2005

    • Author(s)
      Yoshimasa Fukazawa
    • Journal Title

      Tetrahedron 61・15

      Pages: 3691-3696

    • Description
      「研究成果報告書概要(和文)」より
  • [Journal Article] A model of porphyrin ring current effect2005

    • Author(s)
      Yoshimasa Fukazawa
    • Journal Title

      Tetrahedron Letters 46・5

      Pages: 731-734

    • Description
      「研究成果報告書概要(和文)」より
  • [Journal Article] Conformational Analysis of Flexible Compounds with Chemical Shift Simulation2005

    • Author(s)
      Yoshimasa Fukazawa
    • Journal Title

      J. Synth. Org. Chem. Jpn. 63

      Pages: 1080-1089

    • Description
      「研究成果報告書概要(和文)」より
  • [Journal Article] Supramolecular Nano Networks Formed by Molecular-Recognition-Directed Self Assembly of Ditopic Calix[5]arene and Dumbbell [60]Fullerene2005

    • Author(s)
      T.Haino
    • Journal Title

      J Am. Chem. Soc. 127

      Pages: 8936-8937

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] Calix[51arene-based receptor for dumb-bell-shaped C_<120>2005

    • Author(s)
      T.Haino
    • Journal Title

      Bull. Chem. Soc. Japan 78

      Pages: 768-770

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] Conformational analysis of dinaphthalene-1-carboxylate complex of Sn^<IV>(tetraphenylporphyrin)2005

    • Author(s)
      H.Iwamoto
    • Journal Title

      Heterocycles 65

      Pages: 523-529

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] Shielding effect of thioether C-S bond from proton chemical shifts of 4-thia-5α- and 4-thia-5β-androstane-17-ones2005

    • Author(s)
      H.Iwamoto
    • Journal Title

      Tetrahedron 61

      Pages: 3691-3696

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] Self-complementary bis-porphyrins2005

    • Author(s)
      T.Haino
    • Journal Title

      Tetrahedron 46

      Pages: 257-260

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] A model of porphyrin ring current effect2005

    • Author(s)
      H.Iwamoto
    • Journal Title

      Tetrahedron 46

      Pages: 1411-1414

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] Conformational control of flexible molecular tweezers by intramolecular CH/π interaction2005

    • Author(s)
      H.Iwamoto
    • Journal Title

      Tetrahedron 46

      Pages: 6839-6842

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] Conformational Analysis of Flexible Compounds with Chemical Shift Simulation2005

    • Author(s)
      H.Iwamoto
    • Journal Title

      J Synth. Org. Chem. Japan 63(11)

      Pages: 1080-1089

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] Solid-phase synthesis of liquid crystalline isoxazole library2004

    • Author(s)
      T.Haino
    • Journal Title

      Tetrahedron Letters 45

      Pages: 2277-2279

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] Calix[4]arene-based ditopic receptor for dicarboxylates2004

    • Author(s)
      T.Haino
    • Journal Title

      Tetrahedron Letters 45

      Pages: 2281-2284

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] Synthesis of molecular tweezers bearing two porphyrins and its complexation toward electron acceptors2004

    • Author(s)
      H.Iwamoto
    • Journal Title

      Heterocycles 63

      Pages: 2005-2011

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] Convenient synthesis of [3]catenane by olefin metathesis dimerizations.2003

    • Author(s)
      H.Iwamoto
    • Journal Title

      Tetrahedron Letters 44

      Pages: 5773-5776

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] Magnetic shielding effect of amine anc ammonium groups obtained from protorr chemical shifts of androstane derivatives2003

    • Author(s)
      H.Iwamoto
    • Journal Title

      Tetrahedron Letters 44

      Pages: 5975-5978

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] On-beads screening of solid-attached diketopiperazines for calix[5]arene-based receptor2003

    • Author(s)
      T.Haino
    • Journal Title

      Tetrahedron Letters 44

      Pages: 3889-3892

    • Description
      「研究成果報告書概要(欧文)」より

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Published: 2007-12-13  

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