"Semi-empirical molecular orbital calculations of the Extended Ruckel and MIND0/1 type have been performed on semibullvalene and the supposed transition state for its degenerate [3,3] sigmatropic rearrangement. The results have been coupled with bond energy calculations to ascertain whether semibullvalene is homo-aromatic or is undergoing a rearrangement of exceedingly low activation energy. A preponderance of the resulting data suggests that semibullvalene is homo-aromatic"--Abstract, page ii.
Wulfman, David S., 1934-2013
Zung, Joseph T.
Ho, C. Y. (Chung You), 1933-1988
M.S. in Chemistry
University of Missouri--Rolla
2, v, 15 pages
© 1970 Shiow Yeh Lee, All rights reserved.
Thesis - Open Access
Molecular orbitals -- Mathematical models
Molecular structure -- Mathematical models
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Lee, Shiow Yeh, "The semibullvalene question: A semi-empirical molecular orbital and bond energy approach" (1970). Masters Theses. 7158.