| Sumario: | For functionalisation of a representative C fullerene nanostructure by pyrrole-n-carboxylic acid (PnCA; n =2, 3) their stabilities and properties were investigated based on density functional theory calculations. Parallel calculations were also done for C fullerene as evidence for comparing the results. Non-covalent interactions are considered to make the functionalised structures. In contrast with the spherical shape of C, the shape of C fullerene is elliptical; therefore, the functionalisation processes were done for both axial and equatorial elliptical positions (AC and EC). The results indicated that both the positions of C have almost equivalent chances to be functionalised by PnCA; but functionalisation by P2CA is slightly more favourable than P3CA, either for C. The illustrated molecular orbitals' distributions indicated that the direction of charge transfer could be considered from PnCA counterparts to fullerene counterparts. The molecular properties indicated more reactivity for C than for C fullerene. Finally, the atomic scale quadrupole coupling constants indicated different roles for N and O atoms of PnCA in the functionalised models.
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