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Molecular orbitals -- Mathematical models<br />Molecular structure -- Mathematical models<br />Chemical bonds
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The Semibullvalene Question: A Semi-Empirical Molecular Orbital And Bond Energy Approach, Shiow Yeh Lee
The Semibullvalene Question: A Semi-Empirical Molecular Orbital And Bond Energy Approach, Shiow Yeh Lee
Masters Theses
"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.