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

Journal article (2016)

Authors

N. Gorczak-Vos ChemE/Opto-electronic Materials - AS
N. Renaud ChemE/Opto-electronic Materials - AS
E. Galán García ChemE/Opto-electronic Materials - AS
R. Eelkema ChemE/Advanced Soft Matter - AS
L.D.A. Siebbeles ChemE/Opto-electronic Materials - AS
F.C. Grozema ChemE/Opto-electronic Materials - AS
Research Group
ChemE/Opto-electronic Materials (AS) (TU Delft)
Copyright: © 2016 N. Gorczak-Vos, N. Renaud, E. Galán García, R. Eelkema, L.D.A. Siebbeles, F.C. Grozema
DOI: https://doi.org/10.1039/c5cp06728f
More Info
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Published Date

2016

Language

English

Faculty

Applied Sciences

Department

ChemE/Chemical Engineering

Research Group

ChemE/Opto-electronic Materials

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.