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Super-fine Conformational Analysis of Organic Molecules based on the Temperature Variable Rare Gas Matrix Isolation Method

Research Project

Project/Area Number 12640520
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  Hiroshima Univ., Graduate School of Science, Associate Professor, 大学院・理学研究科, 助教授 (60222395)

Project Period (FY) 2000 – 2001
Project Status Completed (Fiscal Year 2001)
Budget Amount *help
¥3,800,000 (Direct Cost: ¥3,800,000)
Fiscal Year 2001: ¥200,000 (Direct Cost: ¥200,000)
Fiscal Year 2000: ¥3,600,000 (Direct Cost: ¥3,600,000)
KeywordsMatrix-isolation Method / Infrared Spectroscopy / Density Functional Theory / Conformational Analysis / Vibrational Analysis
Research Abstract

Conformational Stabilization of 1-Methoxy-2-(methylthio)ethane by an Intramolecular CH…O Attractive Interaction : Temperature-variable Matrix-isolation Infrared Spectroscopic Study with Density Functional Theory. Intramolecular 1,5-CH…O interaction in 1-methoxy-2-(methylthio)ethane have been studied by matrix-isolation infrared spectroscopy and density functional theory. In an argon matrix, the conformer with trans-trans-gauche^±(TTG) around the CH3O-CH2-CH2-SCH3 bonds is the most stable and the conformer with TGG' is the second most stable. The energy difference between the TGG' conformer and the TTG conformer is estimated at only 0.69±0.10 kJ mo^<-1> by analysing the area intensity ratio of the spectra measured with temperature-variable matrix-isolation infrared spectroscopy. The Conformational stability and energy difference calculated by density functional theory are consistent with these experimental results.
A New Approach to Vibrational Analysis of Large Molecules by Density Functional Theory : Wavenumber-Linear Scaling Method. Normal vibration calculations were performed on 164 basic organic and inorganic compounds by the density functional method of B3LYP/6-311+G** using the wavenumber-linear scaling (WLS) method, in which essentially only one parameter is involved for the whole wavenumber region. The average deviation of the WLS-scaled calculated wavenumbers from the observed wavenumbers for a total of 1223 normal modes was 3.4%. The effect of vibrational anharmonicity on the observed wavenumbers was examined on the basis of the calculated wavenumbers for 224 diatomic molecules and ions in comparison with their experimental harmonic wavenumbers. The results indicate that the more deviations upward of the unsealed calculated wavenumbers from the observed values at higher wavenumbers are attributed almost exclusively to the neglect of vibrational anharmonicity in the calculated wavenumbers.

Report

(3 results)
  • 2001 Annual Research Report   Final Research Report Summary
  • 2000 Annual Research Report
  • Research Products

    (23 results)

All Other

All Publications (23 results)

  • [Publications] Hiroshi Yoshida: "Density Functional Vibrational Analysis Using Wavenumber-linear Scale Factors"Chem. Phys. Lett.. 325(4). 477-483 (2000)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Keiichi Ohno: "Vibrational Spectroscopic and Theoretical Culculation Studies on Conformational Behavior of Simple Sodium 1-Alkane Sulfonates"J. Mol. Struct.. 553(1-3). 49-59 (2000)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Keiichi Ohno: "Protonation-Induced Conformational Changes of N, N, N', N'-Tetrgmethyl-ethylenediamine. Importance of strong N-H^+…N Hydrogen Bonding"Chem. Lett.. 12. 1406-1407 (2000)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Takanori Harada: "Imdication of Intramolecular OH…Se Hydrogen Bonding and CH…O Interaction in the Conformational Stabilization of 2-(Methylseleno)ethanol Studied by Vibrational Spectroscopy and DFT"J. Phy. Chem. A. 105(18). 4517-4523 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Hiroshi Yoshida: "A New Approach to Vibrational Analysis of Large Molecules by Density Functional Theory : Wavenumber-linear Scaling Method"J. Phys. Chem. A. (印刷中).

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Keijro Taga: "Vibrational Spectra and Density Functional Study of Propyl german"J. Mol. Struct.. (印刷中).

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Hiroshi Yoshida: "Density Functional Vibrational Analysis Using Wavenumber-linear Scale Factors"Chem. Phys. Lett.. 325 (4). 477-483 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Keiichi Ohno: "Vibrational Spectroscopic and Theoretical Calculation Studies on Conformational Behavior of Simple Sodium 1-Alkane-sulfonates"J. Mol. Struct.. 553 (1-3). 49-59 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Keiichi Ohno: "Protonation-Induced Conformational Changes of N,N,N'N'-Tetramethylethylenediamme. Importance of Strong N-H+…N Hydrogen Bonding"Chem. Lett.. 2000 (12). 1406-1407 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Takanori Harada: "Implication of Intramolecular OH…Se Hydrogen Bonding and CH…O Interaction in the Conformational Stabilization of 2-(Methylseleno)ethanol Studied by Vibrational Spectroscopy and Density Functional Theory"J. Phys. Chem. A. 105 (18). 4517-4523 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Hiroshi Yoshida: "A New Approach to Vibrational Analysis of Large Molecules by Density Functional Theory : Wavenumber-linear Scaling Method"J. Phys. Chem. A. (in press).

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Keijiro Taga: "Vibrational Spectra and Density Functional Study of Propylgermane"J. Mol. Struct.. (in press).

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Hiroshi Yoshida: "Density Functional Vibrational Analysis using Wavenumber-linearScale Factors"Chem.Phys.Lett.. 325(4). 477-483 (2000)

    • Related Report
      2001 Annual Research Report
  • [Publications] Keiichi Ohno: "Vibrational Spectroscopic and Theoretical Calculation Studies on Conformational Behavior of Simple Sodium l-Alkanesulfonates"J.Mol.Struct.. 553(1-3). 49-59 (2000)

    • Related Report
      2001 Annual Research Report
  • [Publications] Keiichi Ohno: "Protonation-Induced Conformational Changes of N, N, N', N'-Tetramethylethylen cliamine. Importance of Strong N-H^+【triple bond】N Hydrogen Bonding"Chem.Lett.. 12. 1406-1407 (2000)

    • Related Report
      2001 Annual Research Report
  • [Publications] Takanori Harada: "Implication of Intramolecular OH【triple bond】Se Hydrogen Bonding and CH【triple bond】O Interaction in the Conformational Stabilization of 2-(Methylseleno)ethanol Studied by Vibrutional Spectroscopy and DF"J.Phys.Chem.A. 105(18). 4517-4523 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] Hiroshi Yoshida: "A New Approach to Vibrational Analysis of Large Molecules by Density Functional Theory : Wavenumber-linear Scaling Method"J.Phys.Chem.A. (印刷中).

    • Related Report
      2001 Annual Research Report
  • [Publications] Keijiro Taga: "Vibrational Spectra and Density Functional Study of Propylgermam"J.Mol.Struct.. (印刷中).

    • Related Report
      2001 Annual Research Report
  • [Publications] Hiroshi Yoshida: "Density Functional Vibrational Analysis using Wavenumber-linear Scale Factors"Chemical Physics Letters. 325(4). 477-483 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] Keiichi Ohno: "Vibrational Spectroscopic and Theoretical Calculation Studies on Conformational Behavior of Simple Sodium 1-Alkanesulfonates"Journal of Molecular Structure. 553(1-3). 49-59 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] Keiichi Ohno: "Protonation-Induced Conformational Changes of N,N,N',N'-Tetramethyl-ethylenediamine.Importance of Strong N-H+...N Hydrogen Bonding"Chemistry Letters. 2000(12). 1406-1407 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] Takanori Harada: "Implication of Intramolecular OH…Se Hydrogen Bonding and CH…O Interaction in the Conformational Stabilization of 2-(Methylseleno)ethanol Studied by Vibrational Spectroscopy and Density Functional Theory"Journal of Physical Chemistry A. (印刷中).

    • Related Report
      2000 Annual Research Report
  • [Publications] Hiroatsu Matsuura: "Handbook of Vibrational Spectroscopy Vol.3"Wiley(印刷中).

    • Related Report
      2000 Annual Research Report

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Published: 2000-04-01   Modified: 2016-04-21  

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