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 contribution | Theoretical Study on the Relation between the Frontier Orbital and the Conductance in Aromatic Single-Molecular Parallel Circuits |
|---|---|
| Original language | Japanese |
| Pages (from-to) | 227-229 |
| Number of pages | 3 |
| Journal | Journal of Computer Chemistry, Japan |
| Volume | 18 |
| Issue number | 5 |
| DOIs | |
| Publication status | Published - 2019 |