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 diatropi...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2022-03, Vol.24 (11), p.644-649
Main Authors: Orozco-Ic, Mesías, Valiev, Rashid R, Sundholm, Dage
Format: Article
Language:English
Subjects:
Aromaticity
Current density
Magnetic fields
Ring currents
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Summary: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. The aromaticity of the newly synthesized [12]infinitene is addressed via analysis of the magnetically induced current density and the induced magnetic field.
ISSN:1463-9076
1463-9084
DOI:10.1039/d2cp00637e