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Theoretical and Experimental Study on Electronic States and Reactivity of Molecules

Research Project

Project/Area Number 63044097
Research Category

Grant-in-Aid for Overseas Scientific Survey.

Allocation TypeSingle-year Grants
SectionJoint Research
Research InstitutionHiroshima University

Principal Investigator

IMAMURA Akira  Hiroshima Univ., Faculty of Science, Professor, 理学部, 教授 (70076991)

Co-Investigator(Kenkyū-buntansha) S.H. Bauer  Cornell Univ., Department of Chemistry, 教授
R. Hoffmann  Cornell Univ., Department of Chemistry, 教授
YABUSHITA Satoshi  Hiroshima Univ., Faculty of Science, Assistant, 理学部, 助手 (50210315)
OHSAKU Masaru  Hiroshima Univ., Faculty of Science, Assistant, 理学部, 助手 (70033884)
SAITO Ko  Hiroshima Univ., Faculty of Science, Associate Professor, 理学部, 助教授 (00033853)
HOFFMANN R.  Cornell Univ., Department of Chemistry, Professor
BAUER S.H.  Cornell Univ., Department of Chemistry, Professor
Project Period (FY) 1988 – 1989
Project Status Completed (Fiscal Year 1989)
Budget Amount *help
¥5,000,000 (Direct Cost: ¥5,000,000)
Fiscal Year 1989: ¥2,000,000 (Direct Cost: ¥2,000,000)
Fiscal Year 1988: ¥3,000,000 (Direct Cost: ¥3,000,000)
KeywordsElectronic State / Transition State / Reaction Coordinate / Ab-initio Method / Extended Huckel Method / Through Space / Bond Interaction / Orbital Symmetry
Research Abstract

In this joint research, we intend to investigate the research problem with the reseach group of USA on both sides of theory and experiment to connect the both regions. The summary is as follows:
Theoretical: Programming considered coservation rule of orbital symmetry for analysis of reaction path and through space/bond interaction at the level of strict calculation (Ab Initio method).
Experimental: Experimental research on the reaction path tied up with above theory, using laser chemistry method etc.
This new plan will link the theory and experiment.

Report

(1 results)
  • 1989 Final Research Report Summary
  • Research Products

    (10 results)

All Other

All Publications (10 results)

  • [Publications] K.Saito: "The Thermal Unimolecular Decomposition of 3,4-dihydro-2H-pyran behind Reflected Shcok Waves" Chem.Phys.Lett.165. 383-385 (1990)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1989 Final Research Report Summary
  • [Publications] D.B.Borchart: "Relaxation Kinetics in Gaseous Lewis Acid/Base Systems.The Prototype:(CH_3)_2O+BF_3=(CH_3)_2O:BF_3" J.Molec.Struc.(1990)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1989 Final Research Report Summary
  • [Publications] K.Shimofuji: "Unimolecular Thermal Decomposition of Ethyl Vinyl Ether and the Consecutive Thermal Reaction of the Intermadiary Product Acetaldehyde:Experiments and Calculations" J.Phys.Chem.

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1989 Final Research Report Summary
  • [Publications] A.Imamura: "A Theoretical Study of the Ionized State of Polymers with the Localized Molecular Orbital Method" Bull.Chem.Soc.Jpn.62. 979-984 (1989)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1989 Final Research Report Summary
  • [Publications] M.Suzuki: "Application of the Recursion Method to the study of the End Effects on the Bond Length Alternation in Polyacetylene" Int.J.Quantum Chem.35. 613-628 (1989)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1989 Final Research Report Summary
  • [Publications] D. B. Borchart, K. Saito, and S. H. Bauer: "Relaxation Kinetics in Gaseous Lewis Acid/Base Systems --- The Prototype: (CH_3)_2O + BF_3 = (CH_3)_2O:BF_3" J. Molec. Struc., in press.(1990)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1989 Final Research Report Summary
  • [Publications] K. Shimofuji, K. Saito, and A. Imamura: "Unimolecular Thermal Decomposition of Ethyl Vinyl Ether and the Consecutive Thermal Reaction of the Intermadiary Product Acetaldelhyde" J. Phys. Chem., submitted for publication.

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1989 Final Research Report Summary
  • [Publications] Akira Imamura, Kehong Ye, and Masahiro Taketoshi: "A Theoretical Study of the Ionized State of Polymers with the Localized Molecular Orbital Method" Bull. Chem. Soc. Jpn.62. 979-984 (1989)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1989 Final Research Report Summary
  • [Publications] Masato Suzuki and Akira Imamura: "Application of the Recursion Method to the Study of the End Effects on the Bond Length Alternation in Polyacetylene" Int. J. Quantum Chem.35. 613-628 (1989)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1989 Final Research Report Summary
  • [Publications] K. Saito: "The Thermal Unimolecular Decomposition of 3,4-dihydro-2H-Pyran behind Reflected Shcok Waves" Chem. Phys. Lett.383-385 (1990)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1989 Final Research Report Summary

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Published: 1988-04-01   Modified: 2016-04-21  

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