Combined Experimental and Theoretical Study on Neopentanol Pyrolysis

The third experiment used shock tube laser schlieren densitometry to measure the total rate constant <i>k</i>_tot for dissociation of neopentanol and test potential reaction mechanisms. The experimental work was complemented by a high-level theoretical study that developed a potential energy surface for neopentanol dissociation. Master equation analysis yielded pressure and temperature-dependent rate coefficients for the main reaction channels.

Both the shock tube and master equation results show that the studies were performed deep in the fall-off region. Good agreement between experiment and theory was observed. The validated theoretical rate constants were represented in the PLOG format, enabling their direct use in kinetic simulations of reacting systems containing neopentanol.