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Author

Alexis Achey

Date of Award

2014

Document Type

Restricted Thesis: Campus only access

Degree Name

Bachelor of Science

Department

Chemistry

Abstract

Theoretical quantum chemistry is the framework that provide s 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 polyyne precursors 1. Buckmminster 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 (UB3L YP/6-31 G**). Energies and structures of various reactants , transition states and diradical intermediates were then refined using single- and multi -reference wavefunction methods. Results indicate that the proposed mechanism of annealing bicyclic polyyne is kinetically favorable under typical fullerene formation conditions of temperatures exceeding 2000 K.

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