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-Vos, N. (TU Delft ChemE/Opto-electronic Materials) Renaud, N. (TU Delft ChemE/Opto-electronic Materials) Galán García, E. (TU Delft ChemE/Opto-electronic Materials) Eelkema, R. (TU Delft ChemE/Advanced Soft Matter) Siebbeles, L.D.A. (TU Delft ChemE/Opto-electronic Materials) Grozema, F.C. (TU Delft ChemE/Opto-electronic Materials) Date 2016 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. To reference this document use: http://resolver.tudelft.nl/uuid:3d406ba9-f6a6-4816-be5d-997f50d50dad DOI https://doi.org/10.1039/c5cp06728f ISSN 1463-9076 Source Physical chemistry chemical physics (PCCP), 18 (9), 6773-6779 Part of collection Institutional Repository Document type journal article Rights © 2016 N. Gorczak-Vos, N. Renaud, E. Galán García, R. Eelkema, L.D.A. Siebbeles, F.C. Grozema Files PDF c5cp06728f.pdf 2.24 MB Close viewer /islandora/object/uuid:3d406ba9-f6a6-4816-be5d-997f50d50dad/datastream/OBJ/view