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Local and Global Aromaticity in a Molecular Carbon Nanobelt. Insights from Magnetic Response Properties in Neutral and Charged Species

Abstract

More than sixty years after the early proposal, the formation of carbon nanobelt made exclusively from fused benzene rings (1) has recently been achieved (Science 2017, 356, 172-175). This milestone in the chemistry of molecular nanobelts has led us to evaluate the characteristics of the magnetic response under different orientations of the applied field. Our results reveal an interesting shift from a local aromatic character constrained in each of the six aromatic Clar sextets (6-electron circuit), to a global aromatic character in charged species (+2 and -2) involving the overall -circuit from the molecular nanobelt, and thus favoring an electron delocalization around the belt. This observation came out from the in-plane -aromatic pathway along the belt backbone, envisaging stable species. A direct connection between 1 and [6]CPP is found, which suggests the formation of similar nanobelt structures supported by fused benzene rings, derived from the well-known [n]CPP family. This work demonstrates the suppresion of local aromatic character in favor of a global aromaticity by selecting the oxidation state of the carbon nanobelt, giving rise to a shielding cone extending within the structure.

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Publication details

The article was received on 12 Dec 2017, accepted on 08 Jan 2018 and first published on 08 Jan 2018


Article type: Communication
DOI: 10.1039/C7CP08323H
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Local and Global Aromaticity in a Molecular Carbon Nanobelt. Insights from Magnetic Response Properties in Neutral and Charged Species

    A. Muñoz-Castro, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C7CP08323H

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