Theoretical investigation and correlation of molecular parameters of polycyclic aromatic hydrocarbons

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dc.contributor.advisorBecker, Ralph S.
dc.contributor.committeeMemberHazelwood, Robert L.
dc.contributor.committeeMemberCollins, R. Eugene
dc.contributor.committeeMemberBartel, Allen H.
dc.contributor.committeeMemberKouri, Donald J.
dc.creatorGermer, Henry Adolph, Jr.
dc.date.accessioned2022-07-07T20:12:16Z
dc.date.available2022-07-07T20:12:16Z
dc.date.issued1968
dc.description.abstractThe first part of the theoretical investigation is an interpretation of the calculated singlet π,π* electronic transitions of five pentacyclic aromatic hydrocarbon molecules in terms of composite system approximations to these molecules. This study is motivated by the experimental observation that the electronic transitions of some pentacyclic aromatic hydrocarbons may be, on the basis of extinction coefficients, vibrational structure, and general band shape, correlated with the transitions of tetracyclic aromatic hydrocarbons contained within the structure of the pentacyclic. The molecules studied are benz(a)napthacene, benzo(b)chrysene, dibenzo(b,g)phenanthrene, dibenz(a,c)-anthracene, and 3,4-benzopyrene. In this "molecules in molecule" investigation, the electronic transitions of the five pentacyclic aromatic hydrocarbons are first calculated using the semi-empirical SCFMO method with limited configuration interaction. Composite system models or approximations are formed for each pentacyclic hydrocarbon by conceptually breaking certain pairs of bonds in the subject molecule. The electronic transitions of these composite systems are then calculated. The electronic transitions of each subject pentacyclic hydrocarbon are next correlated to the transitions of the composite system model whose transitions most closely approximate those of the subject molecule. [...]
dc.description.departmentBiology and Biochemistry, Department of
dc.format.digitalOriginreformatted digital
dc.format.mimetypeapplication/pdf
dc.identifier.other17971983
dc.identifier.urihttps://hdl.handle.net/10657/10425
dc.language.isoen
dc.rightsThis item is protected by copyright but is made available here under a claim of fair use (17 U.S.C. Section 107) for non-profit research and educational purposes. Users of this work assume the responsibility for determining copyright status prior to reusing, publishing, or reproducing this item for purposes other than what is allowed by fair use or other copyright exemptions. Any reuse of this item in excess of fair use or other copyright exemptions requires express permission of the copyright holder.
dc.titleTheoretical investigation and correlation of molecular parameters of polycyclic aromatic hydrocarbons
dc.type.dcmiText
dc.type.genreThesis
thesis.degree.collegeCollege of Arts and Sciences
thesis.degree.departmentBiochemical and Biophysical Sciences, Department of
thesis.degree.disciplineBiochemical and Biophysical Sciences
thesis.degree.grantorUniversity of Houston
thesis.degree.levelDoctoral
thesis.degree.nameDoctor of Philosophy

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