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Date of Award
Restricted Thesis: Campus only access
Bachelor of Science
Dr. Carol Parish
The focus of this tetraradical study is on the fate of tetraethynylethene, specifically on whether it tends to cyclize via a 1,5 or 1,6 path. Preliminary scans of the potential energy surface were conducted using the computationally efficient B3LYP/6-31G** method followed by further refinement using highly correlated single- and multi-reference wavefunction techniques available in the Q-Chem software package. Singlet, triplet and quintet spin states were explored. Based on our evidence, the 1,5 and 1,6 cyclizations are likely to be competitive. Current data suggests that the cyclization has multiple steps whereby the enediynes cyclize in succession, rather than simultaneously. Additionally, high level, multi-reference calculations were performed using the COLUMBUS software package on the 2,5,7,10-tetradehydronaphthalene to understand the electronic structure of this tetraradical product. Effects of through bond coupling have been observed, evidenced by the ground state low-lying singlet.
Schriber, Jeffrey B., "Quantum mechanical characterizations of tetraradical-producing cyclizations, and an extended multireference electronic structure study of 2, 5, 7, 10-tetradehydronaphthalene" (2014). Honors Theses. 860.