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Diboryne Nanostructures Stabilized by Multitopic N‑Heterocyclic Carbenes: A Computational Study
journal contribution
posted on 2018-03-08, 19:48 authored by Felipe Fantuzzi, Caroline B. Coutinho, Ricardo R. Oliveira, Marco Antonio Chaer NascimentoDifferent families
of nanomaterials produced from the stabilization of diboryne (BB)
units by multitopic N-heterocyclic carbenes (NHCs), such as nanowires,
nanorings, and nanotents, were studied by computational methods. Density
functional theory calculations with and without periodic boundary
conditions were applied to estimate the dependence of the electronic
and thermochemical properties of different diboryne macromolecules
with respect to the nature of the bridging ligand. Our results show
that all diboryne nanostructures studied herein are viable candidates
for synthesis. The Janus-type multitopic naphthobis(imidazolylidene)
(5), anthrobis(imidazolylidene) (10), and
pyracenetetrakis(imidazolylidene) (16) compounds are
the best candidates for generating diboryne nanowires. A path to covalent
organic frameworks, nanocages, and nanotubes from the optimized diboryne
nanostructures is also described. Rather than just scientific curiosity,
diboryne nanostructures emerge as interesting targets for the synthesis
of main-group nanomaterials.