Orbital Views on Electron-Transport Properties of Cyclophanes: Insight into Intermolecular Transport

DOI PDF 被引用文献9件 参考文献74件
  • Xinqian Li
    Institute for Materials Chemistry and Engineering, Kyushu University
  • Aleksandar Staykov
    International Institute for Carbon-Neutral Energy Research, Kyushu University
  • Kazunari Yoshizawa
    Institute for Materials Chemistry and Engineering, Kyushu University

抄録

<jats:title>Abstract</jats:title> <jats:p>Electron-transport properties of cyclophanes are investigated with qualitative Hückel molecular orbital analysis for better understanding of the intermolecular interaction in molecular devices. Charge and electron transfers often take place via through-space interactions, which are observed both in large biological molecules and in organic molecular crystals. Since the intermolecular electronic coupling in π-stacked structures plays an important role in total device performance, in this work [2,2]paracyclophane is studied to investigate the effect of the intermolecular interactions in aromatic hydrocarbons on its electron-transport properties. According to the orbital symmetry rule, the symmetry-allowed and symmetry-forbidden connections for electron transport between the benzene rings are predicted just from the phase and amplitude of the frontier orbitals. The meta connection is symmetry allowed for electron transport while the para and ortho connections are symmetry forbidden. The qualitative predictions made with the Hückel approximation are found consistent with the calculation results obtained with density functional theory. The qualitative but essential understanding in the orbital views would extend the application of the rule from a single molecule to a crystal structure for the development of high-performance molecular devices.</jats:p>

収録刊行物

被引用文献 (9)*注記

もっと見る

参考文献 (74)*注記

もっと見る

関連プロジェクト

もっと見る

キーワード

詳細情報 詳細情報について

問題の指摘

ページトップへ