title: The aromaticity of dicupra[10]annulenes.
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.
authors.affiliation: Kimika Fakultatea, Euskal Herriko Unibertsitatea (UPV/EHU) and Donostia International Physics Center (DIPC), P.K. 1072, 20080 Donostia, Euskadi, Spain. aztatzi26@gmail.com jesus.ugalde@ehu.eus.
authors.forename: Rafael
authors.identifier: http://orcid.org/0000-0002-1919-4883
authors.initials: R
authors.lastname: Grande-Aztatzi
authors.affiliation: IZO-SGI SGiker, Kimika Fakultatea, Euskal Herriko Unibertsitatea (UPV/EHU), P.K. 1072, 20080 Donostia, Euskadi, Spain.
authors.forename: Jose M
authors.initials: JM
authors.lastname: Mercero
authors.affiliation: Kimika Fakultatea, Euskal Herriko Unibertsitatea (UPV/EHU) and Donostia International Physics Center (DIPC), P.K. 1072, 20080 Donostia, Euskadi, Spain. aztatzi26@gmail.com jesus.ugalde@ehu.eus and IKERBASQUE, Basque Foundation for Science, 48011 Bilbao, Euskadi, Spain.
authors.forename: Eduard
authors.identifier: http://orcid.org/0000-0001-6895-4562
authors.initials: E
authors.lastname: Matito
authors.affiliation: Kimika Fakultatea, Euskal Herriko Unibertsitatea (UPV/EHU) and Donostia International Physics Center (DIPC), P.K. 1072, 20080 Donostia, Euskadi, Spain. aztatzi26@gmail.com jesus.ugalde@ehu.eus and Fachberich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Strasse 4, 35043 Marburg, Germany.
authors.forename: Gernot
authors.initials: G
authors.lastname: Frenking
authors.affiliation: Kimika Fakultatea, Euskal Herriko Unibertsitatea (UPV/EHU) and Donostia International Physics Center (DIPC), P.K. 1072, 20080 Donostia, Euskadi, Spain. aztatzi26@gmail.com jesus.ugalde@ehu.eus.
authors.forename: Jesus M
authors.initials: JM
authors.lastname: Ugalde