Computational design of donor-bridge-acceptor systems exhibiting pronounced quantum interference effects

N. Gorczak-Vos, Nicolas Renaud, E. Galán García, Rienk Eelkema, Laurens D A Siebbeles, Ferdinand C. Grozema

Research output: Contribution to journalArticleScientificpeer-review

7 Citations (Scopus)
25 Downloads (Pure)

Abstract

Quantum interference is a well-known phenomenon that dictates charge transport properties of single molecule junctions. However, reports on quantum interference in donor-bridge-acceptor molecules are scarce. This might be due to the difficulties in meeting the conditions for the presence of quantum interference in a donor-bridge-acceptor system. The electronic coupling between the donor, bridge, and acceptor moieties must be weak in order to ensure localised initial and final states for charge transfer. Yet, it must be strong enough to allow all bridge orbitals to mediate charge transfer. We present the computational route to the design of a donor-bridge-acceptor molecule that features the right balance between these contradicting requirements and exhibits pronounced interference effects.

Original languageEnglish
Pages (from-to)6773-6779
Number of pages7
JournalPhysical Chemistry Chemical Physics
Volume18
Issue number9
DOIs
Publication statusPublished - 2016

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