Theoretical description of benzene–fullerene and its organometallic derivative

The ubiquitous benzene derivative of fullerene has been analyzed from a theoretical point of view. The pronounced difficulties involved in its preparation relate to the structure of the frontier orbitals of the primitive fragments (i.e. benzene and fullerene C60) and their corresponding interactions. The nature of the inductive effect is studied on the basis of the nitro and amino derivatives (functional groups substituted on benzene ring). The electrophilic activation/deactivation patterns induced by substituent groups added to phenyl-fullerene molecule are studied applying the criteria of reactivity indexes in conjunction with the molecular electrostatic potential and the dipole moment of the molecules. The capacity of the resultant molecule to generate organometallic derivatives similar to the dibenzene-chromium is also studied. All structures were calculated using DFT methods.