Physisorption of Benzaldoxime derivatives on the Fullerene has been assayed at the M06/6- 311þþG (d, p) level of theory. The Anti-isomers are more stable than Syn-geometries in the range of –1.8 to –5.6 kcal mol–1. Global reactivity descriptors showed that donor and acceptor functional groups increase and decrease reactivity of the BO compound as electrophile, specially –NH2 and –NO2 groups. Changing of electron density in the molecular electrostatic potential maps and HOMOAnti-BOx––LUMOFullerene gaps values (0.009–0.540 eV) showing influence of these groups on the p–p stacking interactions. These non-covalent interactions stable formed donor complexes than acceptor complexes about –12.1 to –16.9 kJ mol–1. On the other hands, high density (q) and low negative Laplacian (r2q(r)) indexes in the formed BCPs imply strong sandwich stacking, especially –NH2 and –NO2 groups.

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