Abstract
The local aromaticity of fullerene C[Formula: see text] ([Formula: see text] was studied using the bond resonance energy (BRE) method. The global aromaticity of all 349 possible isomers of C[Formula: see text]H2based on [Formula: see text] symmetry was investigated using the topological resonance energy (TRE) method. The TRE results show that most of the C[Formula: see text]H2isomers have greater stability than C[Formula: see text] ([Formula: see text]. Based on the BRE results, the preferred addition sites of hydrogen atoms are discussed. The relationship between the addition sites and BREs is analyzed and discussed. We found that the addition sites of hydrogen atoms are strongly dependent on the magnitude of the parent cage BRE values. The most stable isomers of C[Formula: see text]H2are often produced by diminishing of the [Formula: see text]-bonds from those sites in the parent cage at which are located the two carbon atoms with the lowest BRE values. Based on this rule, the preferred addition patterns for non-IPR fullerene cages can be easily predicted.
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