Dr. Richard Bowman
Degree Award Date
QCFF computer program, modification, quantum mechanical consistent force field, circular dichroism spectrum
As a result o f my seminar project, Predicting Circular Dichroism Spectra from Absorption Spectra Parameters, several unanswered questions have arisen, and it is in these areas that I wish to pursue my honors project. The first area of interest deals with the question of how various conformations of an alcohol affect the circular dichroism spectrum (CD) for that molecule. This will be tested by adapting a quantum mechanical consistent force field (QCFF) computer program to run on the PRIME system and then using this program to find conformations of various alcohols. ·The CD predictions obtained from each conformation will be weighted and added together, producing a theoretical CD spectrum for the molecule. The second part of the project will entail expanding the previous hydrocarbon model to include ether compounds. Parameter sets will be predicted using ultraviolet absorption spectra. These parameter sets, once defined, will be used to predict theoretical CD spectra for the ether compounds.
Gowl, Tonya, "MODIFICATION OF THE QCFF COMPUTER PROGRAM" (1991). Honors Projects. 700.