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1993 Fiscal Year Final Research Report Summary

Investigation of Chemical Softwares for the New Development of Organic Computer Chemistry and Its Applications

Research Project

Project/Area Number 04554020
Research Category

Grant-in-Aid for Developmental Scientific Research (B)

Allocation TypeSingle-year Grants
Research Field 有機化学一般
Research InstitutionOSAKA CITY UNIVERSITY

Principal Investigator

NISHIMOTO Kitishuke  Osaka City Univ., Chem., Prof., 理学部, 教授 (20046949)

Co-Investigator(Kenkyū-buntansha) MATSUOKA M.  Osaka P.Univ., Appl.Chem., Prof., 工学部, 助教授 (30081326)
YAMAMOTO M.  Nara Women's Univ., Chem., Prof., 理学部, 教授 (80028159)
TAKITA S.  Saitama Univ., Appl.Chem., Prof., 工学部, 教授 (20008866)
TANIGUCHI H.  Kyushu Univ., Appl.Chem., Prof., 工学部, 教授 (10037715)
TAKEUCHI Y.  Tokyo Univ., Chem., Prof., 教養学部, 教授 (80012384)
Project Period (FY) 1992 – 1993
KeywordsOrganic computer chemistry / Electronic spectra of functional dyes / Organic nonlinear optical materials / Substituent effect / Solvolysis / Intramolecular motion of stilbene / Computer-assisted chemical research
Research Abstract

The purposes of this project are to investigate the useful chemical softwares for the organic computer chemistry which supports the theoretical and experimental organic chemistry. The research results performed in 1992 and 1993 are summarized as follows ; (1) Nishimoto proposed a new formula for two-electron repulsion integral based on the idea of chemical softness in the larger pi-electron systems. This formula is very useful for the PPP calculation of electronic spectra of functional dyes. PPP calculation package including this new formula is now available. Kishimoto of Nishimoto group completed a very useful graphic package for MO calculations which works effectively on personal computers. (2) Tokita completed a so called Tokita-Kogo program which is very friendly and useful to design theoretically functional dyes. (3) Matsuoka completed a package of computer-assisted molecular design of organic nonlinear optitical materials and applied succesfully to their researches. (4) Takeuchi, Taniguchi, Yamamoto, Fujio have succesfully applied GAUSSIAN-92 to their researches for intramolecular motion of stilbene, solvolysis of aryl vinyl halides, mass spectra of organic silyl compounds, and substituents effects of substituted benzyl cations, respectively.

  • Research Products

    (16 results)

All Other

All Publications (16 results)

  • [Publications] K.Nishimoto: "A MO Theoretical Study of Organic Dyes I.Effect of Chemical Softness on the Electronic Spectra" Bull.Chem.Soc.Jpn.66. 1876-1880 (1993)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] T.Asada,K.Nishimoto et al: "Theoretical Study on Binding Enthalpies and Population of Isomers of Cl(H_2O)_n Clusters at Room Temperature" J.Phys.Chem.97. 7724-7729 (1993)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] M.Iyoda,K.Nishimoto et al: "[3]Radialenes with Novel Electronic Properties" Angew.Chem,Int.Ed.Engl.32. 89-90 (1993)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] M.Tang,H.Nakahara,K.Nishimoto et al: "A MO Study of the Electronic Spectra and Molecular Conformation of Thiophene Oligomers" Chemistry Express. 5. 257-260 (1993)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] K.Honda,K.Kitaura,and K.Nishimoto: "Theoretical Study of Structure and Thermodynamic Properties of Liquid Hydrogen Fluoride" Bull.Chem.Soc.Jpn.65. 3122-3134 (1992)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] 浦下真治、北浦和夫、西本吉助: "新しい分子間ポテンシャル関数とそれを用いた結晶構造の理論計算,大橋裕二編、「分子性結晶の反応」" リアライズ社、東京、1992, 10ページ/240ページ (1992)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] K.Nishimoto: "A MO Theoretical Study of Organic Dyes I.Effect of Chemical Softness on the Electronic Spectra" Bull.Chem.Soc.Jpn.66. 1876-1880 (1993)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] T.Asada, K.Nishimoto and K.Kitaura: "Theoretical Study on Binding Enthalpies and Population of Isomers of Cl^-(H_2O)_n Clusters at Room Temperature" J.Phys.Chem.97. 7724-7729 (1993)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] K.Hiruta, S.Tokita, K.Nishimoto: "Evaluation of Two Center Electron Repulsion Integral New-gamma for the PPP Molecular Orbital Calculation of p-Band of Cata-Condensed Polycyclic Aromatic Hydrocarbons" J.Chem.Software. 1. 157-164 (1993)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] K.Ogawa, Y.Takeuchi et al: "Molecular Structure and Intramolecular Motion of (E)-Stilbenes in Crystals" J.Am.Chem.Soc.114. 1041-1051 (1992)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] S.Kobayashi H.Taniguchi et al: "Substituent Effect of Gas Phase Basisity of 1-Phenylpropyne. Thermodynamic Stability and Resonance Demand of 1-Phenylpropenyl Cations" Tetrahedron Lett.34. 5903-5906 (1993)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] M.Yamamoto et al: "Fragmentation of Alkyldisilane Ions in EIMSI 1, 1, 2, 2-Tetramethyldisilane" J.Mass Spectrom.Soc.Jpn.41. 277-286 (1993)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] M.Matsuoka et al: "Molecular Design of Quinoid Dyes for 3rd Order Nonlinear Otical Materials" Nonlinear Optics. (in press). (1994)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] M.Matsuoka et al: "Molecular Design of SHG Materials" Nonlinear Optics. 231-236 (1992)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] M.Fujio et al: "The Substituent Effect Studies of Aryl-assisted Solvolyses. I.The Acetolysis of 2, 2-Bis(substituted phenyl)ethyl Tosylates" Bull.Chem.Soc.Jpn.66. 3015-3020 (1993)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] M.Fujio et al: "The Substituent Effect Studies of Aryl-assisted Solvolyses. II.The Acetolysis of 2-Phenyl-2-(substituted phenyl)ethyl Tosylates" Bull.Chem.Soc.Jpn.66. 3021-3029 (1993)

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

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Published: 1995-03-27  

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