Issue 11, 2022

Non-intersecting ring currents in [12]infinitene


The aromaticity of the newly synthesized [12]infinitene is addressed via analysis of the magnetically induced current density and the induced magnetic field. Our calculations reveal that [12]infinitene responds to an external magnetic field by creating two current-density pathways that flow diatropically along the edges of the molecule. The current-density pathways do not intersect. The entire structure is completely shielded suggesting that the infinitene molecule is aromatic, contrary to what the Möbius rule for twisted annulene structures predicts. We also studied the dication of [12]infinitene, which sustains two paratropic ring currents flowing along the edges. The space between the stacked rings at the crossing point is shorter for the dication as compared to the neutral molecule. Hence, a strong through-space current density appears at the crossing point of π–π stacked rings.

Graphical abstract: Non-intersecting ring currents in [12]infinitene

Supplementary files

Article information

Article type
08 Feb 2022
03 Mar 2022
First published
03 Mar 2022
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2022,24, 6404-6409

Non-intersecting ring currents in [12]infinitene

M. Orozco-Ic, R. R. Valiev and D. Sundholm, Phys. Chem. Chem. Phys., 2022, 24, 6404 DOI: 10.1039/D2CP00637E

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