Chemistry ETDs

Publication Date



The approximate MO theory in this study expIicitly refers to the Pople molecular orbitaI treatment. This consists of complete neglect of differential overlap (CNOO) in the self-consistent field treatment of the molecular orbitals, analogous to the Hartree-Fock treatment of atomic systems, which are constructed as Iinear combinations of atomic orbitals (LCAO). Furthermore, the only orbital functions considered in a basis set are those for the valence electrons and the atomic orbitals are Slater-type orbitals. The major investigation of this study is to apply this approximate MO theory to the series of nitrogen heterocyclic benzene analogues. The quantities that have been calculated are eigenvalues, eigenvectors, charge d0·1sities, bond orders, population analysis and dipole moment for each molecule. Finally, a correlation of the orbital energies is made between the molecules and when experimentally determined spectroscopic quantities are available in the literature, some comparisons are made between experimental and theoretical values.



Document Type


Degree Name


Level of Degree


Department Name

Department of Chemistry and Chemical Biology

First Committee Member (Chair)

Don R. McLaughlin

Second Committee Member

B. D. West

Third Committee Member

Roy D. Caton

Fourth Committee Member

Raymond N. Castle

Fifth Committee Member

Charles Michael O'Donnell