Clar Goblet and Aromaticity Driven Multiradical Nanographenes
authors Gil-Guerrero, S; Melle-Franco, M; Pena-Gallego, A; Mandado, M
nationality International
journal CHEMISTRY-A EUROPEAN JOURNAL
author keywords antiferromagnetic; aromaticity; Clar goblet; nanographene; polyradicals
keywords MULTICENTER BOND INDEXES; TOPOLOGICAL FRUSTRATION; DELOCALIZATION INDEXES; DENSITY FUNCTIONALS; GRAPHENE; MAGNETISM
abstract The Clar Goblet, the first radical bowtie nanographene proposed by Erich Clar nearly 50 years ago, was recently synthesized. Bowtie nanographenes present quasi-degenerate magnetic ground states, which make them so elusive as unique. A thorough analysis is presented of the spin-state energetics of Clar Goblet and bowtie nanographenes by a battery of existing and novel ab initio procedures ranging from density functional theory to complete active space Hamiltonians. With this, it was proven that pi radicals of bowtie nanographenes sit on BP (Benzo[cd]Pyrene) moieties driven by their local aromaticity, a purely chemical concept, which confers global stability to the whole structure. Besides, a novel Pauli energy densities analysis provided a visual intuitive explanation for this preference. These findings allow envisioning that analogous bowtie nanographenes with arbitrary polyradical character are not only feasible at the molecular scale but will share Clar Goblet's peculiar properties.
publisher WILEY-V C H VERLAG GMBH
issn 0947-6539
isbn 1521-3765
year published 2020
volume 26
issue 68
beginning page 16138
ending page 16143
digital object identifier (doi) 10.1002/chem.202003713
web of science category Chemistry, Multidisciplinary
subject category Chemistry
unique article identifier WOS:000583805300001
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journal impact factor 4.857
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