rdf-syntax-grammar
mods:
  schema location: http://www.loc.gov/mods/v3 http://www.loc.gov/standards/mods/v3/mods-3-2.xsd
  title info:
    title: Studies of the electronic states of some aromatic molecules using CNDO/S
  name:
    name part: Norman, Wesley Miles
    role:
      role term: creator
  name:
    name part: Bevan, John W.
    role:
      role term: degree committee member.
  name:
    name part: Colunga, Daniel
    role:
      role term: degree committee member.
  name:
    name part: Conway, Dwight C.
    role:
      role term: degree committee member.
  name:
    name part: Hedges, Richard M.
    role:
      role term: degree supervisor.
  name:
    name part: Texas A & M University
    role:
      role term: degree granting institution.
  type of resource: text
  genre: bibliography
  genre: Academic theses
  origin info:
    place:
      place term: xx
    date issued: 1982
    issuance: monographic
  language:
    language term: eng
  physical description:
    form: print
    extent: ix, 119 leaves : illustrations ; 29 cm
  abstract: 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.
  note: "Major subject: Chemistry."
  note: Typescript (photocopy).
  note: Vita.
  note: Ph. D. in Philosophy Texas A & M University 1982
  note: Includes bibliographical references (leaves 102-104).
  subject:
    topic: Aromatic compounds
  subject:
    topic: Molecular spectra
  subject:
    topic: Chemistry
  identifier: http://proxy.library.tamu.edu/login
  identifier: https://hdl.handle.net/1969.1/DISSERTATIONS-513884
  related item:
    location:
      url: http://proxy.library.tamu.edu/login
  related item:
    location:
      url: https://hdl.handle.net/1969.1/DISSERTATIONS-513884
  record info:
    record content source: TXA
    record creation date: 840213
    record change date: 20220103135159.0
    record identifier: in00000499471
    language of cataloging:
      language term: eng