RUI: Experimental and Theoretical Investigation of a Novel, Unimolecular 1,2-Halogen Interchange in Halohydrocarbons

University Of North Carolina At Asheville, Asheville NC

Investigators

Abstract

This project, funded by the Experimental Physical Chemistry Program of the Chemistry Division, is a combined experiment-theory study of the reaction kinetics of unimolecular decomposition of chemically activated hydrohaloalkanes in the gas phase. Unimolecular rate constants, branching ratios, and the H/D kinetic isotope effect will be determined to test a novel 1,2-halogen interchange mechanism proposed by the investigators. The experimental work will be complemented by ab initio and density functional theory calculations. Thirteen systems will be investigated to investigate specific questions about the proposed novel isomerization mechanism. The laboratory research will be done principally by undergraduate students. These students will gain valuable experience in research planning and execution and will thus be prepared for advanced graduate studies or employment in industry or government laboratories.