Abstract
Abstract The kinetic stability of a polyatomic molecule is very hard to judge. We utilized the bond resonance energy (BRE) model to estimate the kinetic stability of azaborafullerenes C58BN. In marked contrast to C58B2 and C58N2, all truncated icosahedron-shaped isomers of C58BN were found to lack chemically reactive substructures. On this theoretical basis, these isomers are presumed to be kinetically fairly stable even under harsh reactor conditions. This explains well why C58BN can be detected by mass spectrometry. At least some of the isomers will be isolated in macroscopic amounts in the near future.
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