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Theoretical Study of Bis-Porphyrin-Fullerene Supramolecular Complex Designed for Photovoltaic Devices
* 1 , 2 , 2
1  Laboratory for Physical Organic Chemistry, Department of Organic Chemistry and Biochemistry, Ruder Boškovic Institute, Bijenicka c. 54, 10000 Zagreb, Croatia
2  Intelligent Polymer Research Institute, The University of Wollongong, Northfields Avenue, Wollongong, NSW, 2522, Australia

Abstract: 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.