Theoretical investigation of the ¦Â value of the phenylene and phenylene ethynylene units by evaluating exchange interaction between organic radicals

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• 作者：Shohei Nishizawa^a ; Jun-ya Hasegawa^a ; ^b ; ¹ ; Kenji Matsuda^a ; ^{kmatsuda@sbchem.kyoto-u.ac.jp}
• 刊名：Chemical Physics Letters
• 出版年：2013
• 出版时间：3 January, 2013
• 年：2013
• 卷：555
• 期：Complete
• 页码：187-190
• 全文大小：401 K

文摘

The nature of ¦Ð-conjugated wire is characterized by the decay constant ¦Â of electron tunneling. To evaluate the decay constant, intramolecular magnetic exchange interaction was calculated by density functional theory for organic biradicals: nitronyl nitroxide and verdazyl were chosen for the radical substituent and oligophenylene and oligo(phenylene ethynylene) were chosen for the wire. For phenylene and phenylene ethynylene units, ¦Â was calculated to be 0.42 ?^?1 and 0.24 ?^?1, respectively, and the ¦Â value was independent of radical species. The obtained ¦Â values are in good agreement with the experimental value of the molecular tunneling conductance.