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Structural Study of Organic Compounds based on the First Principle

Research Project

Project/Area Number 10640522
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field Organic chemistry
Research InstitutionHiroshima University

Principal Investigator

YOSHIDA Hiroshi  Faculty of Science, Hiroshima University, Research Associate, 理学部, 助手 (60222395)

Project Period (FY) 1998 – 1999
Project Status Completed (Fiscal Year 1999)
Budget Amount *help
¥3,300,000 (Direct Cost: ¥3,300,000)
Fiscal Year 1999: ¥500,000 (Direct Cost: ¥500,000)
Fiscal Year 1998: ¥2,800,000 (Direct Cost: ¥2,800,000)
KeywordsDensity Functional Theory / Ab initio MO / Conformational Analysis / Vibrational Analysis / Polarizable Continuum Model / 電子相関
Research Abstract

Density Functional Study on 1,2-Dimethoxyethane in Aqueous Solution. Conformational behavior of 1,2-dimethoxyethane (DME) in aqueous solution has been attracted in the field of experimental and theoretical structural chemistry for a long time. The conformational stability of DME is known to be strongly affected by solvent environment. In the present study, we have observed the Raman spectra of DME in aqueous solution at various concentrations and have calculated the conformational energies by density functional theory (DFT) via Tomasi's polarizable continuum model (PCM) to understand the conformational stabilization mechanism of DME in aqueous solution. In the gas phase, the TTT conformer is the most stable and the TGG' conformer, as stabilized by an intramolecular 1,5-CH・・・O interaction, is the second. The PCM ealculations show that in aqueous solution the TGT conformer is the most stable and the TGG conformer is the second. The TGG conformer is greatly stabilized in aqueous solution … More because of the dipole moment of this conformer which is much larger than that of the other conformers. The theoretical results are in excellent agreement with the Raman spectroscopic observations. The present study has indicated that the dielectric property of aqueous environment strongly affects the conformational stabilization of DME.
Density Functional Studies on Computational Accuracy in Normal Coordinate Analysis for Basic Molecules. Recently, density functional theory has rapidly developed and has shown that it calculates accurate chemical properties in a practical time. For the purpose of examining calculation accuracy in normal coordinate analysis using the density functional method, vibrational calculations were carried out using fundamental molecular observation wavenumbers which were reported in "Tables of Molecular Vibrational Frequencies" (T. Shimanouchi, 1972). The calculated wavenumbers by B3LYP using large basis sets are in good agreement with the observed wavenumbers at the accuracy of about 5%. As for the compounds involving halogens, calculated wavenumbers tend to deviate considerably to the lower wavenumber side. Less

Report

(3 results)
  • 1999 Annual Research Report   Final Research Report Summary
  • 1998 Annual Research Report
  • Research Products

    (23 results)

All Other

All Publications (23 results)

  • [Publications] Keiichi Ohno: "Reaction of Agueous 2-(N-Methylamino)ethanol Solution with Carbon Dioxide Chemical Species and Their Conformation Studied by Vubrational Spectroscopy and abinitro theories"J.Phys.Chem.A. 103(21). 4283-4292 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] Alan P.Tonge: "Authentication of Internet-based Distributed Computing Models in Chemistry"J,Chem.Inf.Comp.Sci.. 39(3). 483-490 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] Keiichi Ohno: "Conformational Analysis of N-Alkyl Chains Using Isolated C-D Stretching Vibrations"Spectrochimica Acta,Part A. 55(11). 2231-2246 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] Hiroshi Yoshida: "Density Functional Vibrational Analysis of N-Methylthiourea and Three Deuterated Analogues"J.Mol.Struct.(THEOCHEM). 499(1-3). 175-183 (2000)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] 吉田 弘: "Molecular Modeling on Computers"サイエンスハウス. 12 (2000)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] Keiichi Ohno, Yutaka Inoue, Hiroshi Yoshida, and Hiroatsu Matsuura: "Reaction of Aqueous 2-(N-Methylamino) ethanol Solutions with Carbon Dioxide. Chemical Species and Their Conformations Studied by Vibrational Spectroscopy and ab Initio Theories"J. Phys. Chem. A. 103(21). 4283-4292 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] Alan P. Tonge, Henry S. Rzepa, and Hiroshi Yoshida: "Authentication of Internet-based Distributed Computing Models in Chemistry"J. Chem. Inf. Comp. Sci.. 39(3). 483-490 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] Keiichi Ohno, Shin-ichiro Nomura. Hiroshi Yoshida, and Hiroatsu Matsuura: "Conformational Analysis of N-Alkyl Chains Using Isolated C-D Stretching Vibrations"Spectrochimica Acta, Part A. 55(11). 2231-2246 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] Hiroshi Yoshida, Akira Miwa, Keiji Nabesaka, Yoshiyuki Mido, and Hiroatsu Matsuura: "Density Functional Vibrational Analysis of N-Methylthiourea and Three Deuterated Analogues"J. Mol. Struct. (THEOCHEM). 499(1-3). 175-183 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] Hiroshi Yoshida: "Molecular Modeling on Computers"Science House. 1-112 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] Keiichi Ohno: "Reaction of Aqueous 2-(N-Methylamino)ethanol Solutions with Carbon Dioxide Chemical Species and Their Conformation Studies by Vibrational Spectroscopy and abinitio Theories"L.Phys.Chem.A. 103(21). 4283-4292 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] Alan P.Tonge: "Authentication of Internet-based Distributed Computing"J.Chem,Inf,Comp.Sci.. 39(3). 483-490 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] Keiichi Ohno: "Conformational Analysis of N-Alkyl Chains Using Isolated C-D Stretching Vibrations"SpectroChimica Acta, Part A. 55(11). 2231-2246 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] Hiroshi Yoshida: "Density Functional Vibrational Analysis of N-Methylthiourea and Three Denterated Analogues"J.Mol.Struct.(THEO CHEM). 499(1-3). 175-183 (2000)

    • Related Report
      1999 Annual Research Report
  • [Publications] 吉田弘: "Molecular Modeling on Computers"サイエンスハウス. 112 (2000)

    • Related Report
      1999 Annual Research Report
  • [Publications] Hiroshi Yoshida: "MOLDA for Java-A platform-independent Molecular Modeling and Molecular Graphics Program Written in the Java Language" J.Chem, Software. 4(3). 81-88 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] Hiroshi Yoshida: "A Density Functional Study of the Conformations and Vibrations of 1,2-Demethoxyethane" J.Phys.Chem.A. 102(16). 2691-2699 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] Keiichi Ohno: "Vibrational Spectroscopic and ab Initio Studies on Conformations of the Chemical Speciesiu a Reaction of Aquerious 2-(NN-bimedylanino)ethanol Solutions with Curbon Dioxide" J.Phys.Chem.A. 102(41). 8056-8062 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] Yoshito Takeuchi: "Virtual Chemical Education-Novel Teaching Materials by Means of the Internet" Pure and Applied Chemistry. (印刷中).

    • Related Report
      1998 Annual Research Report
  • [Publications] Hiroshi Yoshida: "MddaNet.A Network Distributed Molecular Graphics and Modelling Program that Integrates Secure Signed Applet and Java 3D Technologies" J.Mol.Graph,Mol.Mod.(印刷中).

    • Related Report
      1998 Annual Research Report
  • [Publications] Keiichi Ohno: "Conformational Analysis of dikylamino chains using Isolated C-D Stretching Vibrations" Spectrochimica Acta,Part A. (印刷中).

    • Related Report
      1998 Annual Research Report
  • [Publications] 吉田弘: "分子のモデリング" サイエンスハウス, 107 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] 吉田弘: "Molecular Modeling on Computers" サイエンスハウス(印刷中),

    • Related Report
      1998 Annual Research Report

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Published: 1998-04-01   Modified: 2016-04-21  

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