Substituent Control of σ-Interference Effects in the Transmission of Saturated Molecules
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The single-molecule conductance of saturated molecules can potentially be fully suppressed by destructive quantum interference in their σ-system. However, only few molecules with σ-interference have been identified, and the structure–property relationship remains to be elucidated. Here, we explore the role of substituents in modulating the electronic transmission of saturated molecules. In functionalized bicyclo[2.2.2]octanes, the transmission is suppressed by σ-interference when fluorine substituents are applied. For bicyclo[2.2.2]octasilane and -octagermanes, the transmission is suppressed when carbon-based substituents are used, and such molecules are likely to be highly insulating. For the carbon-based substituents, we find a strong correlation between the appropriate Hammett constants and the transmission. The substituent effect enables systematic optimization of the insulating properties of saturated molecular cores.
Originalsprog | Engelsk |
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Tidsskrift | ACS Physical Chemistry Au |
Vol/bind | 2 |
Udgave nummer | 4 |
Sider (fra-til) | 282-288 |
Antal sider | 7 |
ISSN | 2694-2445 |
DOI | |
Status | Udgivet - 14 apr. 2022 |
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