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arXiv · 1510.06015

On the illusory connection between cross-conjugation and quantum interference

Kim G. L. Pedersen·Anders Borges·Per Hedegård·Gemma C. Solomon·Mikkel Strange
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Abstract

Quantum interference, be it destructive or constructive, has a substantial influence on the magnitude of molecular conductance and consequently there is significant interest in predicting these effects. It is commonly thought that cross-conjugated paths result in suppressed conductance due to destructive quantum interference. Using Hückel theory and DFT calculations we investigate systems that break this cross-conjugation rule of thumb. We predict and rationalize how a class of conjugated molecules containing closed loops can exhibit destructive interference despite being linearly conjugated and exhibit constructive interference despite being cross-conjugated. The arguments build on the graphical rules derived by Markussen et al. [1] and the hitherto neglected effects of closed loops in the molecular structure. Finally, we identify the 1,3 connected Azulene molecule as belonging to the closed-loop class and argue that this explains recent measurements of its electrical conductance.

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Kim G. L. Pedersen, Anders Borges, Per Hedegård, Gemma C. Solomon, Mikkel Strange. 2015-10-20. On the illusory connection between cross-conjugation and quantum interference. https://arxiv.org/abs/1510.06015

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