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The aromaticity of dicupra[10]annulenes

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Abstract

An extensive theoretical investigation of the electronic structure of a tested fair model dicupra[10]annulene compound, based on the analysis of atom-pair delocalization indices, Bader's molecular graph, the inspection of the canonical molecular orbitals, the z components of their Nuclear Independent Chemical Shifts, NICS(0)zz, and the normalized Giambiagi multicenter delocalization indices, concludes that the perimeter aromaticity of the dicupra[10]annulene ring is consistent with both 10 and 14 π-electron Hückel aromatic 10-membered rings. In either case, the 10-membered ring encloses two 6 π-electron aromatic inner rings, hinged at the Cu–Cu bond. This work demonstrates that the aromaticity of dicupra[10]annulenes closely resembles that of naphthalene. Hence, they are best regarded as metalla-polyacenes, which could make the building blocks of extended structures such as metalated nanotubes.

Graphical abstract: The aromaticity of dicupra[10]annulenes

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Publication details

The article was received on 05 Jan 2017, accepted on 17 Mar 2017, published on 17 Mar 2017 and first published online on 17 Mar 2017


Article type: Paper
DOI: 10.1039/C7CP00092H
Citation: Phys. Chem. Chem. Phys., 2017, Advance Article
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    The aromaticity of dicupra[10]annulenes

    R. Grande-Aztatzi, J. M. Mercero, E. Matito, G. Frenking and J. M. Ugalde, Phys. Chem. Chem. Phys., 2017, Advance Article , DOI: 10.1039/C7CP00092H

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