Year 2005, Month 1 (Section Full Articles, Page 51)
Chemical bond inside a fullerene cage: is it possible?
A. L. Buchachenko(a)* and N. N. Breslavskaya(b)
The geometries, electronic structures, and hyperfine coupling constants of azafullerene
C59N (a π-electron radical) and its derivatives, C59NH and endofullerene H@C59N, were
calculated at the B3LYP level of the density functional theory. Analysis of calculated potential
energy profiles along trajectories of the motion of encapsulated hydrogen atom from the center
of the fullerene sphere toward different atoms of C59N revealed formation of a chemical bond
between the H atom and a carbon atom that is involved in the 6,6-bond with the N atom and
bears the most part of the π-electron spin density. The C—H endo-bond length is 1.12 Å, the
bond dissociation energy being equal to 26.4 kcal mol–1. The C—H exo-bond involving the
same carbon atom is 0.02 Å shorter than the endo-bond, the bond dissociation energy being
much higher (78.4 kcal mol–1).
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