Dr. George Heard, UNC Asheville

October 5, 2016
11:00 – 11:50am
C – 121

“Applications of Computational Chemistry to Experimental Design”

Abstract: The chemistry of halocarbons, including haloethers in the upper atmosphere is of importance due to their use as first generation CFC replacement compounds – once these compounds enter the upper atmosphere the low pressure makes unimolecular decomposition a dominant pathway. By modeling the high-energy decomposition pathways using computational chemistry, and creating these compounds in a highly-energized state by collisions of radicals we can create a mechanism of decomposition of these compounds, including an unusual 1,2-dyatropic rearrangement (pictured). Our computational studies also indicate some unusual chemistry of analogous silicon compounds and mechanistic differences between HF and HCl elimination, and a reason to reconsider the accepted mechanism for the Wagner-Meerwein rearrangement.