Can aromaticity enhance the electron transport in molecular wires?

Gil‐Guerrero, Sara; Ramos‐Berdullas, Nicolás; Mandado, Marcos

doi:10.1016/j.orgel.2018.05.043

Cited by 20 publications

(21 citation statements)

References 55 publications

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“…This back and forth journey between chemistry and physics is fortunately well known. This is the case of concepts such as aromaticity or electron delocalization, which have been recently related to, respectively, quantum interference effects in molecular junctions [12][13][14][15][16][17][18][19][20][21][22][23] and formation of soliton states 24 in onedimensional topological insulators, TIs. Namely, it has been predicted theoretically and later conrmed experimentally that aromaticity may exert a positive/negative effect on the conducting ability of organic conjugated chains.…”

Section: Introductionmentioning

confidence: 99%

“…Namely, it has been predicted theoretically and later conrmed experimentally that aromaticity may exert a positive/negative effect on the conducting ability of organic conjugated chains. Therefore, increasing/decreasing the aromatic character of a given ring in a molecular chain 15,22 may be used to tune the conducting character of the entire system. On the other hand, the formation of soliton states or topologically protected edge states has been shown to be reected on a particular electron delocalization pattern using the polyacetylene chain as model.…”

Section: Introductionmentioning

confidence: 99%

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Anti-ohmic single molecule electron transport: is it feasible?

et al. 2019

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Anti-ohmic single molecule electron transport: is it feasible?

et al. 2019

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“…Since preliminary CASSCF calculations on quinoid chains point to a complete quenching of the reverse exponential regime in the ground state, we believe that all the recently proposed candidates for "anti-Ohmic" behavior should be reviewed in light of these new results. 1 According to this reasoning, a thorough study of some of these recently proposed systems is herein presented. In the body of this letter, we focus on nanowires based on polycyclic aromatic hydrocarbons (PAHs), comparing their conducting properties obtained from singleand multi-reference treatments.…”

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confidence: 99%

Assessing the Reversed Exponential Decay of the Electrical Conductance in Molecular Wires: The Undeniable Effect of Static Electron Correlation

et al. 2019

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An extraordinary new family of molecular junctions, inaccurately referred to as "anti-Ohmic" wires in the recent literature, has been proposed based on theoretical predictions. The unusual electron transport observed for these systems, characterized by a reversed exponential decay of their electrical conductance, might revolutionize the design of molecular electronic devices. This behavior, which has been associated with intrinsic diradical nature, is reexamined in this work. Since the diradical character arises from a near-degeneracy of the frontier orbitals, the employment of a multireference approach is mandatory. CASSCF calculations on a set of nanowires based on polycyclic aromatic hydrocarbons (PAHs) demonstrate that, in the frame of an appropriate multireference treatment, the ground state of these systems shows the expected exponential decay of the conductance. Interestingly, these calculations do evidence a reversed exponential decay of the conductance, although now in several excited states. Similar results have been obtained for other recently proposed candidates to "anti-Ohmic" wires. These findings open new horizons for possible applications in molecular electronics of these promising systems.

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“…Given the controversy about the effect of aromaticity in the electronic properties at the single-molecule level, [35] an effort has been made to understand and quantify the role of this parameter in the conductance values for these compounds.W eh ave calculated the nucleus-independent chemical shift (NICS) index [36] for each individual fused ring in CCA, BNA and BNP molecules.O nly out-of-plane contri-…”

Section: Angewandte Chemiementioning

confidence: 99%

Single‐Molecule Conductance of 1,4‐Azaborine Derivatives as Models of BN‐doped PAHs

et al. 2021

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The single‐molecule conductance of a series of BN‐acene‐like derivatives has been measured by using scanning tunneling break‐junction techniques. A strategic design of the target molecules has allowed us to include azaborine units in positions that unambiguously ensure electron transport through both heteroatoms, which is relevant for the development of customized BN‐doped nanographenes. We show that the conductance of the anthracene azaborine derivative is comparable to that of the pristine all‐carbon anthracene compound. Notably, this heteroatom substitution has also allowed us to perform similar measurements on the corresponding pentacene‐like compound, which is found to have a similar conductance, thus evidencing that B–N doping could also be used to stabilize and characterize larger acenes for molecular electronics applications. Our conclusions are supported by state‐of‐the‐art transport calculations.

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Can aromaticity enhance the electron transport in molecular wires?

Cited by 20 publications

References 55 publications

Anti-ohmic single molecule electron transport: is it feasible?

Anti-ohmic single molecule electron transport: is it feasible?

Assessing the Reversed Exponential Decay of the Electrical Conductance in Molecular Wires: The Undeniable Effect of Static Electron Correlation

Single‐Molecule Conductance of 1,4‐Azaborine Derivatives as Models of BN‐doped PAHs

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