Theoretical Investigation of the Dependence of Exchange Interaction on Dihedral Angle between Two Aromatic Rings in a Wire Unit

• Shohei Nishizawa

  Department of Synthetic Chemistry and Biological Chemistry, Graduate School of Engineering, Kyoto University

• Jun-ya Hasegawa

  Catalysis Research Center, Hokkaido University

• Kenji Matsuda

  Department of Synthetic Chemistry and Biological Chemistry, Graduate School of Engineering, Kyoto University

抄録

The dependence of intramolecular exchange interaction on dihedral angle between two aromatic rings in a wire unit was investigated by using broken-symmetry UDFT (BS-UDFT) calculation. Biphenyl rings and 2,2′-bithiophene rings were used for molecular rods and nitronyl nitroxide and verdazyl were chosen as organic radical species. The exchange interaction was proportional to cos2  θ where θ is the dihedral angle between two aromatic rings. This result shows good agreement with the dependence of conductance on dihedral angle between two phenyl rings. Our calculation strongly suggests the similarity of molecular conductance and intramolecular exchange interaction and reinforced the existence of an electron-tunneling mechanism underlying two physical properties.

収録刊行物

• Chemistry Letters

  Chemistry Letters 43 (4), 530-532, 2013-12-21

  Oxford University Press (OUP)

キーワード

• General Chemistry

詳細情報

• CRID: 1360283694082193792
• NII論文ID: 130004868071
• DOI: 10.1246/cl.131115
• ISSN: 13480715
• ISSN: 03667022
• Web Site: https://academic.oup.com/chemlett/article-pdf/43/4/530/55641298/cl.131115.pdf
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