Issue 34, 2024

Prediction of the ground state for indenofluorene-type systems with Clar's π-sextet model

Abstract

This study introduces the Ground State Stability (GSS) rule that allows predicting the nature of the ground state of indenofluorene (IF)-type systems from the simple counting of the Clar's π-sextets in the closed- and open-shell configurations. The IF-type system exhibits a triplet ground state when acquiring double or more the number of Clar's π-sextets in the open-shell form relative to the closed-shell form; otherwise, it assumes an open-shell singlet ground state. Performed state-of-the-art DFT calculations and analysis of aromaticity for the systems of interest validate the effectiveness of the proposed rule. We demonstrate that aromaticity plays the most crucial role in determining the ground electronic state for such polycyclic hydrocarbons. The simplicity of the GSS rule makes it a robust strategy for identifying promising systems in the development of indenofluorene-type materials.

Graphical abstract: Prediction of the ground state for indenofluorene-type systems with Clar's π-sextet model

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Article information

Article type
Edge Article
Submitted
27 may 2024
Accepted
23 iyl 2024
First published
24 iyl 2024
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY-NC license

Chem. Sci., 2024,15, 13676-13687

Prediction of the ground state for indenofluorene-type systems with Clar's π-sextet model

G. George, A. J. Stasyuk and M. Solà, Chem. Sci., 2024, 15, 13676 DOI: 10.1039/D4SC03465A

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