The semibullvalene question: A semi-empirical molecular orbital and bond energy approach

Author

Shiow Yeh Lee

Abstract

"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.

Advisor(s)

Wulfman, David S., 1934-2013

Committee Member(s)

Zung, Joseph T.
Ho, C. Y. (Chung You), 1933-1988

Department(s)

Chemistry

Degree Name

M.S. in Chemistry

Publisher

University of Missouri--Rolla

Publication Date

1970

Pagination

2, v, 15 pages

Rights

© 1970 Shiow Yeh Lee, All rights reserved.

Document Type

Thesis - Open Access

File Type

text

Language

English

Subject Headings

Molecular orbitals -- Mathematical modelsMolecular structure -- Mathematical modelsChemical bonds

Thesis Number

T 2465

Print OCLC #

6028086

Electronic OCLC #

864828338

Recommended Citation

Lee, Shiow Yeh, "The semibullvalene question: A semi-empirical molecular orbital and bond energy approach" (1970). Masters Theses. 7158.
https://scholarsmine.mst.edu/masters_theses/7158