A topological study of the structure of the C76 fullerene

Abstract A detailed topological study regarding the C 76 isomers has been done. The main result is the definition of a method for calculating the features, number of lines and relative intensities, of the 13 C NMR theoretical spectrum of a given isomer. We found also a set of molecules with touching pentagons that are able to fit the experimental resonance data and that appear to be of some interest in order to explain the C 76 properties. The current theoretical approach is completely general and fully applicable to other C n fullerenes with no restrictions on the number of carbon atoms n .