An Experimental and Theoretical Study on the Kinetic Isotope Effect of C2H6 and C2D6 Reaction with OH

This study investigates the kinetic isotope effect (KIE) of the reactions involving ethane (C2H6) and its deuterated counterpart (C2D6) when reacting with hydroxyl radicals (OH). The objective is to provide both experimental and theoretical insights into the deuterated kinetic isotope effect (DKIE) at elevated temperatures. Employing high-temperature experiments, the DKIE was measured and found to asymptote to a value of 1.4 at temperatures exceeding 1200 K. Additionally, ab-initio calculations and canonical transition state theory (CTST) were utilized to theoretically calculate the DKIE, which showed good agreement with the experimental findings. These results enable better comprehension of the dynamics and mechanisms governing isotope effects in combustion reactions and highlight the role of temperature on KIE behavior. The outcomes contribute valuable data essential for modeling reaction kinetics in complex chemical systems. Indeed, this work blends experimental rigor with theoretical frameworks, enhancing the understanding of reaction pathways influenced by isotopic variations.