Theoretical Analysis of Ring-Current Diamagnetism of Cyclic Conjugated Systems

• Project/Area Number: 18550016
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Shizuoka University
• Principal Investigator: AIHARA Jun-ichi Shizuoka University, 理学部, 教授 (40001838)
• Co-Investigator(Kenkyū-buntansha): SEKINE Rika 静岡大学, 理学部, 准教授 (50211321)
• Project Period (FY): 2006 – 2009
• Project Status: Completed (Fiscal Year 2009)
• Budget Amount: ¥2,780,000 (Direct Cost: ¥2,300,000、Indirect Cost: ¥480,000); Fiscal Year 2009: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000); Fiscal Year 2008: ¥520,000 (Direct Cost: ¥400,000、Indirect Cost: ¥120,000); Fiscal Year 2007: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000); Fiscal Year 2006: ¥700,000 (Direct Cost: ¥700,000)
• Keywords: 環状共役系 / 反磁性 / 環電流 / トポロジー的共鳴エネルギー / 磁気的共鳴エネルギー / 多環式芳香族炭化水素 / ポルフィリン / 積層二量体 / 芳香族性 / 大環状共役系 / ポリアセン / アヌレン積層二量体 / メビウス共役系 / 結合共鳴エネルギー / 芳香族炭化水素イオン / 局所的方向属性 / 反磁性磁化率

Research Abstract

相原のグラフ理論をさまざまな環状共役系に適用し、芳香族性と環電流反磁性に関わる一連の問題を解決した。まず、環電流磁化率から芳香族安定化エネルギーに相当するエネルギー量が導かれることから、任意の分子の環状共役に伴う芳香族性が一義的に定義できることを示し、芳香族性は多次元的な量とする俗説を否定した。次いで、特徴的な環状共役系である多環式芳香族炭化水素、ヘテロ環化合物、メビウス型ポルフィリン、反芳香族アヌレン積層二量体などの環電流と芳香族性の関係を解明した。

Research Products

• [Journal Article] Unusually High Aromaticity and Diatropicity of Bond-Alternate Benzene. (2010)
  • Author(s): J. Aihara, T. Ishida
  • Journal Title: J. Phys. Chem. A 114 Pages: 1093-1097
• [Journal Article] Prediction of the Main Macrocyclic Conjugation Pathway for Porphyrinoids from the Ring Current Distribution. (2010)
  • Author(s): J. Aihara, M. Makino
  • Journal Title: Org. Biomol. Chem. 8 Pages: 261-266
• [Journal Article] Prediction of the Main Macrocyclic Conjugation Pathway for Porphyrinoids from the Ring Current Distribution (2010)
  • Author(s): Jun-ichi Aihara
  • Journal Title: Organic and Biomolecular Chemistry Vol. 8 Pages: 261-266
  • Peer Reviewed
• [Journal Article] Unusually High Aromaticity and Diatropicity of Bond-Alternate Benzene (2010)
  • Author(s): Jun-ichi Aihara
  • Journal Title: Journal of Physical Chemistry A Vol. 114 Pages: 1093-1097
  • Peer Reviewed
• [Journal Article] Graph-Topological Approach to Magnetic Properties of Benzenoid Hydrocarbons. (2009)
  • Author(s): A. Ciesielski, T.M. Krygowski, M.K. Cyraski, M.A. Dobrowolski, J. Aihara
  • Journal Title: Phys. Chem. Chem. Phys 11 Pages: 11447-11455
• [Journal Article] Origin of Stacked-Ring Aromaticity. (2009)
  • Author(s): J. Aihara
  • Journal Title: J. Phys. Chem. A 113 Pages: 7945-7952
• [Journal Article] Aromaticity of Neutral and Doubly Charged Polyacenes. (2009)
  • Author(s): T. Ishida, J. Aihara
  • Journal Title: Phys. Chem. Chem. Phys 11 Pages: 7197-7201
• [Journal Article] Macrocyclic Conjugation in N-Fused Porphyrins and Related Species. (2009)
  • Author(s): J. Aihara, M. Makino
  • Journal Title: J. Mol. Model 15 Pages: 1427-1433
• [Journal Article] Aromaticity and Conjugation in Sapphyrin and Orangarin. (2009)
  • Author(s): J. Aihara, M. Makino
  • Journal Title: Bull. Chem. Soc. Jpn 82 Pages: 675-682
• [Journal Article] Macrocyclic Aromaticity in Huckel and Mobius Conformers of Porphyrinoids. (2009)
  • Author(s): J. Aihara, H. Horibe
  • Journal Title: Org. Biomol. Chem 7 Pages: 1939-1943
• [Journal Article] Aromaticity and Diatropicity of-Polyphenyl-α, ω-quinododimethides. (2009)
  • Author(s): J. Aihara, M. Makino
  • Journal Title: J. Math. Chem 46 Pages: 108-116
• [Journal Article] Antiaromatic Holes in Graphene and Related Graphite Defects. (2009)
  • Author(s): J.R. Dias, J. Aihara
  • Journal Title: Mol. Phys 107 Pages: 71-80
• [Journal Article] Aromaticity and Conjugation in Sapphyrin and Orangarin (2009)
  • Author(s): Jun-ichi Aihara
  • Journal Title: Bulletin of the Chemical Society of Japan Vol. 82 Pages: 675-682
  • Peer Reviewed
• [Journal Article] Macrocyclic Conjugation in N-Fused Porphyrins and Related Species (2009)
  • Author(s): Jun-ichi Aihara
  • Journal Title: Journal of Molecular Modeling Vol. 15 Pages: 1427-1433
  • Peer Reviewed
• [Journal Article] Aromaticity of Neutral and Doubly Charged Polyacenes (2009)
  • Author(s): Toshimasa Ishida
  • Journal Title: Physical Chemistry Chemical Physics Vol. 11 Pages: 7197-7201
  • Peer Reviewed
• [Journal Article] Origin of Stacked-Ring Aromaticity (2009)
  • Author(s): Jun-ichi Aihara
  • Journal Title: Journal of Physical Chemistry A Vol. 113 Pages: 7945-7952
  • Peer Reviewed
• [Journal Article] Graph-Topological Approach to Magnetic Properties of Benzenoid Hydrocarbons (2009)
  • Author(s): A.Ciesielski
  • Journal Title: Physical Chemistry Chemical Physics Vol. 11 Pages: 11447-11455
  • Peer Reviewed
• [Journal Article] Macrocyclic Aromaticity in Huckel and Mobius Conformers of Porphyrinoids. (2009)
  • Author(s): J. Aihara and H. Horibe
  • Journal Title: Organic & Biomolecular Chemistry 7 Pages: 1939-1943
  • Peer Reviewed
• [Journal Article] Antiaromatic Holes in Graphene and Related Graphite Defects. (2009)
  • Author(s): Jerry Ray Dias
  • Journal Title: Molecular Physics 107 Pages: 71-80
  • Peer Reviewed
• [Journal Article] Aromaticity and Diatropicity of p-Polyphenyl-a, ω-quinododimethides. (2009)
  • Author(s): Jun-ichi Aihara
  • Journal Title: Journal of Mathematical Chemistry 46 Pages: 108-116
  • Peer Reviewed
• [Journal Article] Macrocyclic Aromaticity in Huckel and Mobius Conformers of Porphyrinoids. (2009)
  • Author(s): Jun-ichi Aihara
  • Journal Title: Organic and Biomolecular Chemistry 7 Pages: 1939-1943
  • Peer Reviewed
• [Journal Article] Aromatic Conjugation Pathways in Porphyrins. (2008)
  • Author(s): J. Aihara, E. Kimura, T.M. Krygowski
  • Journal Title: Bull. Chem. Soc. Jpn 81 Pages: 826-835
• [Journal Article] Macrocyclic Conjugation Pathways in Porphyrins. (2008)
  • Author(s): J. Aihara
  • Journal Title: J. Phys. Chem. A 112 Pages: 5305-5311
• [Journal Article] A Simple Method for Estimating the Superaromatic Stabilization Energy of a Super-Ring Molecule. (2008)
  • Author(s): J. Aihara
  • Journal Title: J. Phys. Chem. A 112 Pages: 4382-4385
• [Journal Article] Aromaticity and Diatropicity of Polyacenequinododimethides. (2008)
  • Author(s): J. Aihara, M. Makino
  • Journal Title: Chem. Asian J. 3 Pages: 585-591
• [Journal Article] Dimensionality of Aromaticity. (2008)
  • Author(s): J. Aihara
  • Journal Title: Bull. Chem. Soc. Jpn. 81 Pages: 241-247
• [Journal Article] Magnetic Resonance Energy, Bond Resonance Energy, and Circuit Resonance Energy. (2008)
  • Author(s): J. Aihara
  • Journal Title: J. Phys. Org. Chem 24 Pages: 79-85
• [Journal Article] Aromaticity and Magnetotropicity of Dicyclopenta-Fused Polyacenes. (2008)
  • Author(s): M. Makino, J. Aihara
  • Journal Title: Phys. Chem. Chem. Phys 10 Pages: 591-599
• [Journal Article] Macrocyclic Conjugation Pathways in Porphyrins. (2008)
  • Author(s): J. Aihara
  • Journal Title: Journal of Physical Chemistry A 112 Pages: 5305-5311
  • Peer Reviewed
• [Journal Article] A Simple Method for Estimating the Superaromatic Stabilization Energy of a Super-Ring Molecule (2008)
  • Author(s): J. Aihara
  • Journal Title: Journal of Physical Chemistry A 112 Pages: 4382-4385
  • Peer Reviewed
• [Journal Article] Aromaticity and Magnetotropicity of Dicyclopenta-Fused Polyacenes (2008)
  • Author(s): M. Makino and J. Aihara
  • Journal Title: Physical Chemistry Chemical Physics 10 Pages: 591-599
  • Peer Reviewed
• [Journal Article] A Simple Method for Estimating the Superaromatic Stabilization Energy of a Super-Ring Molecule. (2008)
  • Author(s): Jun-ichi Aihara
  • Journal Title: Journal of Physical Chemistry A 112 Pages: 4382-4385
  • Peer Reviewed
• [Journal Article] Macrocyclic Conjugation Pathways in Porphyrins. (2008)
  • Author(s): Jun-ichi Aihara
  • Journal Title: Journal of Physical Chemistry A 112 Pages: 5305-5311
  • Peer Reviewed
• [Journal Article] Aromatic Conjugation Pathways in Porphyrins (2008)
  • Author(s): Jun-ichi Aihara
  • Journal Title: Bulletin of the Chemical Society of Japan 81 Pages: 826-835
  • Peer Reviewed
• [Journal Article] Aromaticity and Magnetotropicity of Dicyclopenta-Fused Polyacenes (2008)
  • Author(s): Masakazu Makino
  • Journal Title: Physical Chemistry Chemical Physics 10 Pages: 591-599
  • Peer Reviewed
• [Journal Article] Dimensionality of Aromaticity (2008)
  • Author(s): Jun-ichi Aihara
  • Journal Title: Bulletin of the Chemical Society of Japan 81 Pages: 241-247
  • Peer Reviewed
• [Journal Article] Magnetic Resonance Energy,Bond Resonance Energy,and Circuit Resonance Energy (2008)
  • Author(s): Jun-ichi Aihara
  • Journal Title: Journal of Physical Organic Chemistry 21 Pages: 79-85
  • Peer Reviewed
• [Journal Article] Aromaticity and Diatropicity of Polyacenequinododimethides (2008)
  • Author(s): Jun-ichi Aihara
  • Journal Title: Chenistry-An Asian Journal 3 Pages: 585-591
  • Peer Reviewed
• [Journal Article] Kinetic Stability of Gold Fullerenes and the 2(N+1)2 Rule. (2007)
  • Author(s): T. Ishida, H. Kanno, J. Aihara
  • Journal Title: Bull. Chem. Soc. Jpn 80 Pages: 2145-2148
• [Journal Article] Magnetic Resonance Energies of Heterocyclic Conjugated Molecules. (2007)
  • Author(s): J. Aihara, H. Kanno, T. Ishida
  • Journal Title: Ishida, J. Phys. Chem. A 111 Pages: 8873-8876
• [Journal Article] Bond Resonance Energy as an Indicator of Local Aromaticity. (2007)
  • Author(s): J. Aihara, T. Ishida, H. Kanno
  • Journal Title: Bull. Chem. Soc. Jpn 80 Pages: 1518-1521
• [Journal Article] Magnetic Resonance Energies of Polycyclic Aromatic Hydrocarbon Molecular Ions. (2007)
  • Author(s): T. Ishida, H. Kanno, J. Aihara
  • Journal Title: Pol. J. Chem 81 Pages: 699-710
• [Journal Article] Magnetic Resonance Energies of Heterocyclic Conjugated Molecules (2007)
  • Author(s): J. Aihara, H. Kanno and T. Ishida
  • Journal Title: Journal of Physical Chemistry A 111 Pages: 8873-8876
  • Peer Reviewed
• [Journal Article] Magnetic Resonance Energies of Polycyclic Aromatic Hydrocarbon MolecularIons (2007)
  • Author(s): Toshimasa Ishida
  • Journal Title: Polish Journal of Chemistry 81 Pages: 699-710
  • Peer Reviewed
• [Journal Article] Bond Resonance Energy as an Indicator of Local Aromaticity (2007)
  • Author(s): Jun-ichi Aihara
  • Journal Title: Bulletin of the Chemical Society of Japan 80 Pages: 1518-1521
  • Peer Reviewed
• [Journal Article] Magnetic Resonance Energies of Heterocyclic Conjugated Molecules (2007)
  • Author(s): Jun-ichi Aihara
  • Journal Title: Journal of Physical Chemistry A 111 Pages: 8873-8876
  • Peer Reviewed
• [Journal Article] Kinetic Stability of Gold Fullerenes and the 2(N+1)^2Rule (2007)
  • Author(s): Toshimasa Ishida
  • Journal Title: Bulletin of the Chemical Society of Japan 80 Pages: 2141-2148
  • Peer Reviewed
• [Journal Article] Magnetic Resonance Energies of Polycyclic Aromatic Hydrocarbon Molecular Ions (2007)
  • Author(s): Toshimasa Ishida
  • Journal Title: Polish Journal of Chemistry 81(印刷中)
• [Journal Article] Bond Resonance Energy as an Indicator of Local Aromaticity (2007)
  • Author(s): Jun-ichi Aihara
  • Journal Title: Bulletin of the Chemical Society of Japan 80(印刷中)
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