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Date of Award
Restricted Thesis: Campus only access
Bachelor of Science
Dr. Carol A. Parish
Theoretical quantum chemistry is the framework that provides an atomic and molecular level description of chemical structure and reactivity. Through the utilization of quantum mechanical methods, this investigation evaluated a mechanism, proposed by Hunter, for the formation of Buckminster Fullerene molecules by annealing together bicyclic polyene precursors. Buckminster Fullerene (Buckyballs) molecules are spherical ball shaped structures made up of interlocking twenty hexagons and twelve pentagons containing all carbon atoms.
Calculations were performed using the Q-Chem software package. Preliminary scans of the potential energy surface were done using a computationally efficient density functional theory (DFT) approach with a standard basis set (UB3LYP/6-31G**). Energies and structures of various reactants, transition states and diradical intermediates were then refined using single- and multi-reference wavefuntion methods.
Results indicate that the proposed mechanism of annealing bicyclic polyyne is kinetically favorable under typical fullerene formation conditions of temperatures exceeding 2000 K.
Achey, Alexis Jacqueline, "A mechanism for annealing bicyclic polyyne rings into fullerenes" (2014). Honors Theses. 893.