In this study we report on the results of calculations on [60]fullerene derivatives. The semi—empirical methods are used to analyze the linear and non—linear optical properties of [60]fullerene‐chromophore dyads of different electron—donor nature. The investigated dyads are composed of [60]fullerene covalently linked with porphin derivatives by polyalkynyl carbon spacer. It is demonstrated that the functionalization of porphiryn by adding a metal atom significantly increases the NLO properties of the investigated systems. Increasing the size of the spacer chain from 0 to 8 carbon units we observe almost linear enhancement of the polarizability and second hyperpolarizability of [60]‐ZnP system. As a part of model study, we have found that additively substituted [60]fullerene by electron accepting groups are poorly described by the BLYP functional. The long—range corrected LC—BLYP functional, on the other hand, succesfully cures the overshoot problem both for β and γ.

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