Date of Award
Scott J. Kirkby
Thesis Professor Department
Marina Roginskaya, Daniel Hedden
The DMPO type spin trap 5,5-Dimethyl-1-pyrroline N-oxide (DMPO) and the exceptionally similar spin trap 2-ethoxycarbonyl-2-methyl-3,4-dihydro-2H-pyrrole-l-oxide (EMPO) are widely studied in computational and theoretical works. This particular study examines the addition reactions that both these molecules undergo with the carcinogenic hydroxyl radical. This work used a relatively new approximation method, called the correlation consistent composite approach or ccCA, for carrying out quantum mechanical calculations to give the free energies of the products and reactants of the reactions. The free energies are to be used to extrapolate the rate constants of the reactions from the Arrhenius equation. Though both the spin traps studied have been widely examined and assessed in both theoretical and experimental work, accurately calculated rate constants have not been previously obtained using computational methods. The results obtained here will help to assess the efficiency and the accuracy of the ccCA method, as well as lead to the design of better, more novel spin traps.
Honors Thesis - Open Access
Short, Hayden B., "Chemically Accurate Calculations of Rate Constants of Spin Trap-Hydroxyl Radical Addition Reactions" (2015). Undergraduate Honors Theses. Paper 252. https://dc.etsu.edu/honors/252
Copyright by the authors.