A Magic Ratio Rule for Beginners: A Chemist's Guide to Quantum Interference in Molecules. Issue 17 (4th January 2018)

• Record Type: Journal Article
• Authors: Lambert, Colin J.; Liu, Shi‐Xia
• Is Part Of: Chemistry. Volume 24:Issue 17(2018)
• Page Start: 4193
• Page End: 4201
• Publication Date: 2018-01-04
• Subjects: connectivity -- heteroatom effect -- molecular electronics -- quantum interference -- single-molecule transport; Chemistry -- Periodicals; 540
• DOI: 10.1002/chem.201704488
• Languages: English
• ISSNs: 0947-6539

Abstract

Abstract: This Concept article will give a glimpse into chemical design principles for exploiting quantum interference (QI) effects in molecular‐scale devices. Direct observation of room temperature QI in single‐molecule junctions has stimulated growing interest in fabrication of tailor‐made molecular electronic devices. Herein, we outline a new conceptual advance in the scientific understanding and technological know‐how necessary to control QI effects in single molecules by chemical modification. We start by discussing QI from a chemical viewpoint and then describe a new magic ratio rule (MRR), which captures a minimal description of connectivity‐driven charge transport and provides a useful starting point for chemists to design appropriate molecules for molecular electronics with desired functions. The MRR predicts conductance ratios, which are solely determined by QI within the core of polycyclic aromatic hydrocarbons (PAHs). The manifestations of QI and related quantum circuit rules for materials discovery are direct consequences of the key concepts of weak coupling, locality, connectivity, mid‐gap transport and phase coherence in single‐molecule junctions. Abstract : Inspiring design : By invoking the key concepts of weak coupling, locality, connectivity, mid‐gap transport and phase coherence, we describe a magic ratio rule (MRR), which captures a minimal description of connectivity‐driven charge transport and provides a useful starting point for chemists to design appropriate molecules for molecular electronics with desired functions.