http://www.loc.gov/mods/v3 http://www.loc.gov/standards/mods/v3/mods-3-2.xsd
Studies of the electronic states of some aromatic molecules using CNDO/S
The electronic states of two classes of highly aromatic molecules were studied using the CNDO/S-CI method. Triphenylene and coronene were chosen to represent the Highly Symmetric Aromatic Molecules while naphthaquinone, anthraquinone and several hydroxlyated quinones of these parent molecules were chosen to model the quinoid molecules. The atomic coordinates of these molecules were refined using the CNDO/Force method. Total energies and geometries of these molecules as calculated by CNDO/2 parameterization are reported. Stabilities of unsolvated tautomers and various conformations of the quinoids have been calculated. The lower energy electronic states have been symmetry assigned and compared to the literature wherever possible. The assignment of the various states gives rise to suggested two-photon experiments for verification calculated state energies. Studies of Jahn-Teller effects were made on triphenylene and coronene. Total energies and degenerate state splittings were calculated for the coronene molecule. A combination of the CNDO/Force method and the CNDO/S method provides some insight to the nature of intramolecular H-bonding effects on the spectra of the hydroxyquinones and their parent quinone molecules. Various conformations of the 5,8-dihydroxynapthaquinone molecule were postulated in order to give state energies for vibrationally excited conformations. These calculations aid in development of agreement between observed and calculated spectroscopic results.
Ph. D. in Philosophy Texas A & M University 1982
Includes bibliographical references (leaves 102-104).