1990 Fiscal Year Annual Research Report

分子設計理論

Research Project

Project/Area Number	02230105
Research Institution	Hiroshima University
Principal Investigator	今村詮広島大学, 理学部, 教授 (70076991)
Co-Investigator(Kenkyū-buntansha)	山邊時雄京都大学, 工学部, 教授 (80025965) 細矢治夫お茶の水女子大学, 理学部, 教授 (10017204) 西本吉助大阪市立大学, 理学部, 教授 (20046949) 大澤映二豊橋技術科学大学, 工学部, 教授 (40001763)
Keywords	Through Space / Bond 相互作用 / 高電子供子性 / 受容性分子の設計 / 立体配座解析 / 溶媒効果を含むハミルトニアン / 縮合多環芳香族炭化水素のπ電子系 / 周辺構造依存性 / 反応座標理論 / 媒質効果のストリングモデル
Research Abstract	本研究班では、各研究者はそれぞれ独自の研究を進めるとともに、必要に応じて、実験グル-プと情報交換をしながら協同研究を行っている。本年度の研究実績は下記のとおりである。今村は、ポリアセチレン誘導体に、いろいろな充填剤を加えて、そのエネルギ-帯構造を計算し、これらの系の電気的性質を議論した。さらに、Through Space/Bond相互作用解析を行って、分子構造とエネルギ-帯構造との関連を調べた。また、電子授受班の村田との協同研究により、NBMO法に摂動法を適用して、高い電子供与性および電子受容性を有する分子を設計する指針を得た。大沢は、配座空間探索アルゴリズムの研究を進めて、分子力学法による構造最適化ル-チンを作成した。このプログラムを用いて、従来求めることのできなかったシクロヘプタデカンの安定配座262個の全てを洩れなく発生するという記録をたてた。西本は、生体系におけるプロトン移動反応のメカニズムを溶媒の効果も含めて、理論的に解明することを試みている。すなわち、溶媒効果を含んだハミルトニアンを定式化した。細矢は、縮合多環芳香族炭化水素を2次元に広げた系の電子的性質と周辺構造との関連を系統的に研究した。その結果、周辺構造がジグザグなbay型が、周辺が平らなbeach型より安定であることがわかった。山辺は、動的性質班の大木との協同研究を進めるために、化学反応に及ぼす媒質効果のストリングモデル(弦理論)をCO_2の水和分子に適用し、反応速度の変化を計算した。そして、二重プロトン移動を利用した分子素子設計を検討した。以上、得られた結果に基づき、今後可能な限り、研究者間の有機的連携を保ちながら、分子設計理論を発展させる予定である。

Research Products

(22 results)

All Other

All Publications (22 results)

[Publications] Y.ーD.Gao,H.Hosoya: "Analysis of the πーElectronic structure of Infinitely Large Networks.III.Branched polyenes with Bond Alternation." THEOCHEM (J.Mol.Structure). 206. 153-172 (1990)
[Publications] K.Takano,R.Yoshimura,M.Okamoto,H.Hosoya: "Modified Oxidation Number as Applied to Organic Compounds Containing Nitrogen Atoms.Electron Number Analysis with ab initio Molecular Orbital Wave Functions." J.Phys.Chem.94. 2820-2828 (1990)
[Publications] H.Hosoya,H.kumazaki,K.chida,M.Ohuchi,Y.ーD.Gao: "How Do the Polycyclic Aromatic Hydrocarbons Approach Infinity?" Pure & Appl.Chem.62. 445-450 (1990)
[Publications] H.Hosoya: "Clar's Aromatic Sextet and Sextet polynomial." Topics in Current Chem.153. 256-272 (1990)
[Publications] I.Gutman,H.Hosoya: "Molecular Graphs with Equal ZーCounting and Independence Polynomials." Z.Naturforsch.45a. 645-648 (1990)
[Publications] Y.ーD.Gao,H.Hosoya: "Analysis of the πーElectronic Structure of Infinitely Large Networks." Natl.Sci.Rept.Ochanomizu Univ.41. 1-24 (1990)
[Publications] H.Hosoya: "Stereo Models with an Envelope.From Cyclohexane to Footballene." J.Sci.Educn.Jpn.14. 45-53 (1990)
[Publications] H.Narumi,H.Hosoya,H.Murakami: "Generalized Expression for the Numbers of Perfect Matching of Cylindrical mxn Graphs." J.Math.Phys.
[Publications] Y.ーD.Gao,H.Hosoya: "Analysis of the πーElectronic Structure of Infinitely Large Networks.IV.Polycyclic Aromatics with Bond Alternation." Theor.Chim.Acta.
[Publications] H.Hosoya: "Factorization and Recursion Relations of the Matching Polynomials of Periodic Polymer Networks." J.Math.Chem.
[Publications] S.Tsuzuki,K.Tanabe,E.D.Jemmis,H.Hosoya,L.Scha^^¨fer,H.Goto,E.Osawa: "A Reーevaluation of Intramolecular Interactions in Small nーAlkanes.Consequences of Gauche Interaction and Latent Attractive Force in GaucheーGauche Sequence." J.Am.Chem.Soc.
[Publications] N.Nakajima: "Synthesis of 16ーMembered Macrolide Aglycones,Carbonolide A,Leuconolides and Maridenolides" J.Org.Chem.55. 1129-1132 (1990)
[Publications] T.Chuman: "Conformational Analysis of Serricornin,Application of Molecular Mechanics" J.Chem.Ecol.
[Publications] S.Tsuzuki: "Investigation of Intramolecular Interactions in nーAlkanes.Cooperative Energy Increments" J.Am.Chem.Soc.
[Publications] Kazuhiko Seki: "Electronic Structure of Poly(tetrafluoroethylene) Studied by UPS,VUV Absorption,and Band Calculations" Physica Scripta. 41. 167-171 (1990)
[Publications] Shinーichirou Hayashi: "A STUDY USING A THROUGHーSPACE/BOND INTERACTION ANALYSIS FOR THE BAND STRUCTURES OF SUBSTITUTED POLYACETYLENEーBe SYSTEMS" Synthetic Metals. 36. 1-25 (1990)
[Publications] Eijiro Watanabe: "A Study on Peierls Instability in QuasiーOneーDimensionalーSystem with InterchainーInteractions.SemiーEmpirical SelfーConsistent Field Molecular Orbital Approach" Bull.Chem.Soc.Japan. 63. 1678-1683 (1990)
[Publications] Yuriko Aoki: "A MOLECULAR ORBITAL STUDY ON THE ELECTRON DONATING AND ACCEPTING ABILITIES OF NONーALTERNANT POLYCYCLIC CONJUGATED HYDROCARBONS" Tetrahedron. 46. 6659-6672 (1990)
[Publications] Yuriko Aoki: "SelfーConsistentーField Perturbational Approach to Aperiodic Polymers" J.Mol.Struct.(Theochem).
[Publications] Shinーichirou Hayashi: "Ab initio calculations of linear and nonlinear polarizabilities in the side chain direction on the conjugated polymers" Chem.Phys.Lett.
[Publications] H.Hosoya: "Counting Polynomials in Valence Bond Theory.in “Valence Bond Theory and Chemical Structure",ed.by D.J.Klein and N.Trinajstic" Elsevier,Amsterdam, 28 (1990)
[Publications] H.Hosoya: "Some Recent Advances in Counting Polynomials in Chemical Graph Theory.in “Computational Chemical Graph Theory",ed.by D.Rouvray" Nova Sci.Publs., 22 (1990)

1990 Fiscal Year Annual Research Report

分子設計理論

Principal Investigator

今村 詮 広島大学, 理学部, 教授 (70076991)

Research Products

[Publications] Y.ーD.Gao,H.Hosoya: "Analysis of the πーElectronic structure of Infinitely Large Networks.III.Branched polyenes with Bond Alternation." THEOCHEM (J.Mol.Structure). 206. 153-172 (1990)

[Publications] K.Takano,R.Yoshimura,M.Okamoto,H.Hosoya: "Modified Oxidation Number as Applied to Organic Compounds Containing Nitrogen Atoms.Electron Number Analysis with ab initio Molecular Orbital Wave Functions." J.Phys.Chem.94. 2820-2828 (1990)

[Publications] H.Hosoya,H.kumazaki,K.chida,M.Ohuchi,Y.ーD.Gao: "How Do the Polycyclic Aromatic Hydrocarbons Approach Infinity?" Pure & Appl.Chem.62. 445-450 (1990)

[Publications] H.Hosoya: "Clar's Aromatic Sextet and Sextet polynomial." Topics in Current Chem.153. 256-272 (1990)

[Publications] I.Gutman,H.Hosoya: "Molecular Graphs with Equal ZーCounting and Independence Polynomials." Z.Naturforsch.45a. 645-648 (1990)

[Publications] Y.ーD.Gao,H.Hosoya: "Analysis of the πーElectronic Structure of Infinitely Large Networks." Natl.Sci.Rept.Ochanomizu Univ.41. 1-24 (1990)

[Publications] H.Hosoya: "Stereo Models with an Envelope.From Cyclohexane to Footballene." J.Sci.Educn.Jpn.14. 45-53 (1990)

[Publications] H.Narumi,H.Hosoya,H.Murakami: "Generalized Expression for the Numbers of Perfect Matching of Cylindrical mxn Graphs." J.Math.Phys.

[Publications] Y.ーD.Gao,H.Hosoya: "Analysis of the πーElectronic Structure of Infinitely Large Networks.IV.Polycyclic Aromatics with Bond Alternation." Theor.Chim.Acta.

[Publications] H.Hosoya: "Factorization and Recursion Relations of the Matching Polynomials of Periodic Polymer Networks." J.Math.Chem.

[Publications] S.Tsuzuki,K.Tanabe,E.D.Jemmis,H.Hosoya,L.Scha^^¨fer,H.Goto,E.Osawa: "A Reーevaluation of Intramolecular Interactions in Small nーAlkanes.Consequences of Gauche Interaction and Latent Attractive Force in GaucheーGauche Sequence." J.Am.Chem.Soc.

[Publications] N.Nakajima: "Synthesis of 16ーMembered Macrolide Aglycones,Carbonolide A,Leuconolides and Maridenolides" J.Org.Chem.55. 1129-1132 (1990)

[Publications] T.Chuman: "Conformational Analysis of Serricornin,Application of Molecular Mechanics" J.Chem.Ecol.

[Publications] S.Tsuzuki: "Investigation of Intramolecular Interactions in nーAlkanes.Cooperative Energy Increments" J.Am.Chem.Soc.

[Publications] Kazuhiko Seki: "Electronic Structure of Poly(tetrafluoroethylene) Studied by UPS,VUV Absorption,and Band Calculations" Physica Scripta. 41. 167-171 (1990)

[Publications] Shinーichirou Hayashi: "A STUDY USING A THROUGHーSPACE/BOND INTERACTION ANALYSIS FOR THE BAND STRUCTURES OF SUBSTITUTED POLYACETYLENEーBe SYSTEMS" Synthetic Metals. 36. 1-25 (1990)

[Publications] Eijiro Watanabe: "A Study on Peierls Instability in QuasiーOneーDimensionalーSystem with InterchainーInteractions.SemiーEmpirical SelfーConsistent Field Molecular Orbital Approach" Bull.Chem.Soc.Japan. 63. 1678-1683 (1990)

[Publications] Yuriko Aoki: "A MOLECULAR ORBITAL STUDY ON THE ELECTRON DONATING AND ACCEPTING ABILITIES OF NONーALTERNANT POLYCYCLIC CONJUGATED HYDROCARBONS" Tetrahedron. 46. 6659-6672 (1990)

[Publications] Yuriko Aoki: "SelfーConsistentーField Perturbational Approach to Aperiodic Polymers" J.Mol.Struct.(Theochem).

[Publications] Shinーichirou Hayashi: "Ab initio calculations of linear and nonlinear polarizabilities in the side chain direction on the conjugated polymers" Chem.Phys.Lett.

[Publications] H.Hosoya: "Counting Polynomials in Valence Bond Theory.in “Valence Bond Theory and Chemical Structure",ed.by D.J.Klein and N.Trinajstic" Elsevier,Amsterdam, 28 (1990)

[Publications] H.Hosoya: "Some Recent Advances in Counting Polynomials in Chemical Graph Theory.in “Computational Chemical Graph Theory",ed.by D.Rouvray" Nova Sci.Publs., 22 (1990)

今村詮広島大学, 理学部, 教授 (70076991)