engleski

Theoretical Study of Bis-porphyrin-Fullerene Supramolecular Complex Designed for Photovoltaic Devices

A computational study of a bis-porphyrin-fullerene supramolecular complex designed for photovoltaic devices using semiempirical AM1 method is presented. The study of the frontier molecular orbitals in the ground state has revealed that porphyrin part is an electron donor moiety, while fullerene guest is an electron acceptor. The electronic properties of the excited singlet states of 1@C60add complex indicate electron transfer from porphyrin to fullerene moiety.

Supramolecular chemisty; porphyrins; semiempirical calculations

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