Origin of the electron transport properties of aromatic and antiaromatic single molecule circuits

0549115 - FZÚ 2022 RIV DE eng J - Journal Article
Arasu, Narendra P. - Vázquez, Héctor
Origin of the electron transport properties of aromatic and antiaromatic single molecule circuits.
ChemPhysChem. Roč. 22, č. 9 (2021), s. 864-869. ISSN 1439-4235. E-ISSN 1439-7641
R&D Projects: GA ČR GA19-23702S
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:68378271
Keywords : molecular electronics * electron transport * electronic structure * aromaticity * density functional calculations
OECD category: Physical chemistry
Impact factor: 3.520, year: 2021
Method of publishing: Limited access
https://doi.org/10.1002/cphc.202100010

Antiaromatic molecules have been predicted to exhibit increased electron transport properties when placed between two nanoelectrodes compared to their aromatic analogues. While some studies have demonstrated this relationship, others have found no substantial increase. We use atomistic simulations to establish a general relationship between the electronic spectra of aromatic, antiaromatic, and quinoidal molecules and illustrate its implications for electron transport. We compare the electronic properties of a series of aromatic-antiaromatic counterparts and show that antiaromaticity effectively p-dopes the aromatic electronic spectra…. We demonstrate how the relative conductance of aromatic-antiaromatic pairs can be tuned and even reversed through the choice of chemical linker groups. Our work provides a general picture relating connectivity, (anti)aromaticity, and quantum interference and establishes new design rules for single molecule circuits.
Permanent Link: http://hdl.handle.net/11104/0325146