Date of Award
Program or Major
Master of Science
Howard R Mayne
Experimental determination of rate constants for gas phase radical reactions is challenging. When rate constants necessary for modeling complex processes in atmospheric and combustion science are unknown, theoretical predictions are useful. We used Variational Transition State Theory with Multidimensional Tunneling (VTST/MT) with Density Functional Theory (DFT) to calculate the rate constant and isotope effects for reaction between the peroxymethyl radical and the hydrogen atom.
Polychlorinated dibenzofurans (PCDFs) are a group of extremely toxic compounds formed during waste incineration. Currently, their chemical degradation in the atmosphere is poorly understood. While some experimental and theoretical results regarding the reaction of PCDFs with the hydroxyl radical are available, to our knowledge, no group has studied their reaction with another important atmospheric oxidant, the chlorine atom (Cl). As a first step in this direction, we have characterized the potential energy surface for reaction between the parent compound of PCDFs, dibenzofuran, and Cl using DFT.
Zhukovskiy, Mikhail, "Theoretical analysis of the reaction of peroxymethyl radical with atomic hydrogen and of dibenzofuran with atomic chlorine" (2013). Master's Theses and Capstones. 824.