Abstract
The relation between the reactivity of a fullerene towards a nucleophile and the curvature of the fullerene surface, reflecting the hybridisation of the carbon atoms, is investigated. Model 3-21G calculations on distorted ethenes show that the electronic part of the molecular electrostatic potential, V el, might be a good measure for the reactivity of a double bond towards a nucleophile when only the influence of geometrical changes is considered (increasing reactivity upon increasing curvature). STO-3G calculations on the fullerenes C 60, C 70 and C 76 again indicate the quality of V el as a reactivity descriptor. Both the regioselectivity in C 60, C 70 and C 76 (in line with local curvature), and the relative reactivity of C 60 and C 70 calculated by V el are in agreement with experimental data. The local hardness for these systems shows a fair correlation with the global hardness calculated in a finite difference approximation.
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