Reaction Pathways, Thermodynamics, and Kinetics of Cyclopentanone Oxidation Intermediates: A Theoretical Approach

Despite the promising role of cyclopentanone as a bioderived fuel, thermodynamic and kinetic data are lacking for low temperature oxidation regimes. In this study, ab initio calculations at the CBS-QB3 level explore the subsequent reactivity that results from O2-addition to 2- and 3-oxo cyclopentyl radicals, including expected reaction classes such as intra-H migration, HO2-elimination, cyclic ether formation, and β-scission along with their...