Highly-conducting molecular circuits based on antiaromaticity

0476801 - FZÚ 2018 RIV GB eng J - Journal Article
Fujii, S. - Marques-Gonzalez, S. - Shin, J.-Y. - Shinokubo, H. - Masuda, T. - Nishino, T. - Arasu, Narendra P. - Vázquez, Héctor - Kiguchi, M.
Highly-conducting molecular circuits based on antiaromaticity.
Nature Communications. Roč. 8, Jul (2017), 1-8, č. článku 15984. E-ISSN 2041-1723
R&D Projects: GA ČR GA15-19672S; GA AV ČR(CZ) Fellowship J. E. Purkyně
Grant - others:AV ČR(CZ) Fellowship J. E. Purkyně
Program: Fellowship J. E. Purkyně
Institutional support: RVO:68378271
Keywords : single molecule transport * antiaromaticity * DFT-NEG * correction to DFT level positions
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 12.353, year: 2017

Aromaticity is a fundamental concept in chemistry. It is described by Huckel's rule that states that a cyclic planar pi-system is aromatic when it shares 4n+2 pi-electrons and antiaromatic when it possesses 4n pi-electrons. Antiaromatic compounds are predicted to exhibit remarkable charge transport properties and high redox activities. However, it has so far only been possible to measure compounds with reduced aromaticity but not antiaromatic species due to their energetic instability. Here, we address these issues by investigating the single-molecule charge transport properties of a genuinely antiaromatic compound, showing that antiaromaticity results in an order of magnitude increase in conductance compared with the aromatic counterpart. Single-molecule current-voltage measurements and ab initio transport calculations reveal that this results from a reduced energy gap and a frontier molecular resonance closer to the Fermi level in the antiaromatic species.
Permanent Link: http://hdl.handle.net/11104/0273217