Abstract
The geometries, electronic structures, and spin densities on the atoms of paramagnetic heterofullerenes C59X (X = B, P) and their endohedral derivatives H@C59X were obtained from B3LYP/6-31G* density functional calculations. The encapsulated hydrogen atom can form a C-H bond inside the fullerene sphere. The energies of the C-H(endo) bonds are 40–50 kcal mol−1 lower than those of the corresponding exo-bonds.
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