EventsThe 9th International Electronic Conference on Synthetic Organic Chemistry
Event submissions
Published
with-doi10.3390/ecsoc-9-01646
This submission belongs to the session f. Supramolecular Chemistry of the event The 9th International Electronic Conference on Synthetic Organic Chemistry
Published date
01 Nov, 2005
Citation
Davor Margetic, Douglas N. Butler, Ronald N. Warrener, Theoretical Study of Bis-Porphyrin-Fullerene Supramolecular Complex Designed for Photovoltaic Devices, in Proceedings of The 9th International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 2005, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-9-01646
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Theoretical Study of Bis-Porphyrin-Fullerene Supramolecular Complex Designed for Photovoltaic Devices

Davor Margetic 1
Douglas N. Butler 2
Ronald N. Warrener 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.
Keywords
Microwave Inducted Thermal Gradients in Solventless Reaction Systems
Self Organization of Organo Fluorosilicates in the Nanometer Rangeclick to See Communication