芳香族単分子並列回路の電気伝導度とフロンティア軌道の関係

Translated title of the contribution: Theoretical Study on the Relation between the Frontier Orbital and the Conductance in Aromatic Single-Molecular Parallel Circuits

岡澤 一樹, 辻 雄太, 吉澤 一成

Research output: Contribution to journalArticlepeer-review

Abstract

<p>According to the current superposition law in nanoscale, the conductance gets more than doubled when the number of paths is doubled. The superposition law can be applied to the molecular graph, which is a discrete mathematical expression for a structure consisting of nodes and edges. We previously revealed that the aromatic parallel circuit i.e. benzene molecule breaks the superposition law. In this paper, we show that [4<i>n</i>+2] annulenes also break the current superposition law from the viewpoint of orbital interaction between two fragments in the parallel circuit.</p>
Translated title of the contributionTheoretical Study on the Relation between the Frontier Orbital and the Conductance in Aromatic Single-Molecular Parallel Circuits
Original languageJapanese
Pages (from-to)227-229
Number of pages3
JournalJournal of Computer Chemistry, Japan
Volume18
Issue number5
DOIs
Publication statusPublished - 2019

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