The Aromaticity of Dicupra[10]annulenes. Grande-Aztatzi, R., Mercero, J. M, Matito, E., Frenking, G, & Ugalde, J. M Phys. Chem. Chem. Phys., 2017. Publisher: The Royal Society of Chemistry![The Aromaticity of Dicupra[10]annulenes [link]](https://bibbase.org/img/filetypes/link.svg "link")
Paper doi abstract bibtex An extensive theoretical investigation of the electronic structure of a tested fair model dicupra[10]annulene compound, based on analysis of the atom-pair delocalization indices, the Bader’s molecular graph, the inspection of the canonical molecular morbitals, 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 a 10 and a 14 π–electron Hückel aromatic 10-membered ring. 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 the 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.
@article{grande-aztatzi_aromaticity_2017,
title = {The {Aromaticity} of {Dicupra}[10]annulenes},
issn = {1463-9076},
url = {http://pubs.rsc.org/en/Content/ArticleLanding/2017/CP/C7CP00092H},
doi = {10.1039/C7CP00092H},
abstract = {An extensive theoretical investigation of the electronic structure of a tested fair model dicupra[10]annulene compound, based on analysis of the atom-pair delocalization indices, the Bader’s molecular graph, the inspection of the canonical molecular morbitals, 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 a 10 and a 14 π–electron Hückel aromatic 10-membered ring. 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 the 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.},
urldate = {2017-03-22},
journal = {Phys. Chem. Chem. Phys.},
author = {Grande-Aztatzi, Rafael and Mercero, Jose M and Matito, Eduard and Frenking, G and Ugalde, Jesus M},
year = {2017},
note = {Publisher: The Royal Society of Chemistry},
}
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