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Diradical Character as a Guiding Principle for the Insightful Design of Molecular Nanowires with an Increasing Conductance with Length
(American Chemical Society, 2018-10-22) Stuyver, Thijs; Zeng, Tao; Tsuji, Yuta; Geerlings, Paul; De Proft, Frank
In recent years, a considerable interest has grown in the design of molecular nanowires with an increasing conductance with length. The development of such nanowires is highly desirable since they could play an important role in future molecular-scale circuitry. Whereas the first experimental observation of this non-classical behaviour still has to be realized, a growing number of candidate wires have been proposed theoretically. In this Letter, we point out that all the wires with an anti-Ohmic increasing conductance with length proposed so far share a common characteristic: their diradical character increases with length. The conceptual connection between diradical character and conductance enables a systematic design of such anti-Ohmic wires and explains the difficulty in their syntheses. A strategy is proposed to balance the stability and conductance, so that this non-classical phenomenon can be observed.