Print Email Facebook Twitter Computational design of donor-bridge-acceptor systems exhibiting pronounced quantum interference effects Title Computational design of donor-bridge-acceptor systems exhibiting pronounced quantum interference effects Author Gorczak, N. Renaud, N. Galan, E. Eelkema, R. Siebbeles, L.D.A. Grozema, F.C. Faculty Applied Sciences Department Chemical Engineering Date 2016-02-05 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. Subject Gold for GoldOpen Access To reference this document use: http://resolver.tudelft.nl/uuid:013e4dff-22f9-4a8a-bbce-c8d7e496347c DOI https://doi.org/10.1039/C5CP06728F Publisher Gold for Gold Open Access ISSN 1463-9084 Source Phys. Chem. Chem. Phys., 2016,18, 6773-6779 Part of collection Institutional Repository Document type journal article Rights (c) 2016 RSC Files PDF c5cp06728f.pdf 2.14 MB Close viewer /islandora/object/uuid:013e4dff-22f9-4a8a-bbce-c8d7e496347c/datastream/OBJ/view