Issue 18, 2023

On the antiaromatic–aromatic–antiaromatic transition of the stacked cyclobutadiene dimer

Abstract

We have studied the changes in the aromatic nature of two cyclobutadiene (C4H4) molecules on decreasing the intermolecular distance and approaching the cubane structure in a face-to-face fashion. The analysis based on the calculations of the magnetically induced current density and the induced magnetic field shows that the aromaticity of the two C4H4 rings changes from a strongly antiaromatic character at long distances to an aromatic transition state of stacked C4H4 rings at intermediate internuclear distances when approaching the antiaromatic state of cubane.

Graphical abstract: On the antiaromatic–aromatic–antiaromatic transition of the stacked cyclobutadiene dimer

Supplementary files

Article information

Article type
Paper
Submitted
24 Mar 2023
Accepted
17 Apr 2023
First published
17 Apr 2023
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2023,25, 12777-12782

On the antiaromatic–aromatic–antiaromatic transition of the stacked cyclobutadiene dimer

M. Orozco-Ic and D. Sundholm, Phys. Chem. Chem. Phys., 2023, 25, 12777 DOI: 10.1039/D3CP01350B

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