Understanding the kinetics of thermal decomposition of 2,3-epoxy-2,3-dimethylbutane using RRKM theory Hasselt University
The thermal decomposition kinetics of 2,3-epoxy-2,3-dimethylbutane have been studied computationally using density functional theory, along with various exchange–correlation functionals and an extremely large basis set. The calculated energy profiles have been supplemented with calculations of kinetic rate constants and branching ratios under atmospheric pressure and in the fall-off regime have been supplied, using transition state theory (TST) ...