Date of Award
12-5-2018
Document Type
Thesis
Degree Name
Master of Science (MS)
Department
Chemistry
First Advisor
Brian Berry
Abstract
Fullerene (C60) has generated much scientific interest since its discovery due to its novel optical, electronic, and physical properties. Fullerene has been shown to be an excellent electron acceptor and as a result is the acceptor of choice in organic photovoltaics. Porphyrins are excellent electron-donors due to their stability, low ionization potential, and excellent light absorption properties. As a result, fullerene-porphyrin dyads form unique donor-acceptor systems that can be useful for a variety of photoactive applications. In this research, computational studies have been performed on different varieties of C60-Porphyrin dyads and the relationship between molecular topology and the properties of the dyad have been explored. Molecular modeling with Gaussian 09 was performed using the density functional theory (DFT) method and the 6-31G*basis set. The total energy, band gap, and dipole moment were calculated for a variety of fullerene-porphyrin systems. The purpose of this project is to study the effect of the molecular structure of the dyads on the physical properties of the molecules.
Recommended Citation
Gul, Sumreen, "Computational Studies of Fullerene-Porphyrin Dyads" (2018). Theses and Dissertations. 852.
https://research.ualr.edu/etd/852
