Polycyclic Hydrocarbons from [4n]Annulenes: Correlation versus Hybridization Forces in the Formation of Diradicaloids

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Abstract

The conceptual connections between [4n] Hückel antiaromaticity, disjoint orbitals, correlation energy, pro-aromaticity and diradical character for a variety of extended π-conjugated systems, including some salient recent examples of nanographenes and polycyclic aromatic radicals, are provided based on their [4n]annulene peripheries. The realization of such structure–property relationships has led to a beneficial pedagogic exercise establishing design guidelines for diradicaloids. The antiaromatic fingerprint of the [4n]annulene peripheries upon orbital interactions due to internal covalent connectors gives insights into the diradicaloid property of a diversity of π-conjugated molecules that have fascinated chemists recently.

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Moles Quintero, S., Haley, M. M., Kertesz, M., & Casado, J. (2022, November 2). Polycyclic Hydrocarbons from [4n]Annulenes: Correlation versus Hybridization Forces in the Formation of Diradicaloids. Angewandte Chemie - International Edition. John Wiley and Sons Inc. https://doi.org/10.1002/anie.202209138

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