Thesis - Open Access
Master of Science (MS)
We are concerned with determining the stable geometric configurations of aromatic hydrocarbon molecules. This is an important problem since the molecule’s physical and chemical properties are dependent on the way in which different groups of the molecule are spatially oriented. Many symmetric aromatic molecules with attached phenyl groups avoid the planar structure which would maximize the resonance energy because of steric hindrance. Energy considerations indicate that the best way for reducing the steric interactions is for one or more of the phenyl groups to be rotated out of the plane of the molecule about the bond joining it to the remainder of the molecule. A mathematical method of treating such molecules has been developed. The resonance energies, as a function of the twist angle, are calculated using the molecular-orbital method. The steric strain energies, as a function of the twist angle, are approximated using the atomic orbital overlaps of the bound hydrogen atoms and their state energies.
Library of Congress Subject Headings
Chemistry, Physical and theoretical
Includes bibliographical references
Number of Pages
South Dakota State University
Marsh, Richard A., "Mathematical Method for Determining Stable Geometric Configurations in Aromatic Hydrocarbon Molecules" (1965). Electronic Theses and Dissertations. 3064.