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ion reactions followed by β-scission to form small C1 to C6 products. High-level theoretical data on the structure and energetics of the surrogate molecules and their decomposition products are sparse owing to their relatively large molecular size. Multiple combined experimental and theoretical studies devoted to the conformational stability and the molecular shape, rotational constants, and ionization energies of n-decane and n-dodecane were conducted. Considering the thermochemical properties, density functional theory (DFT) calculations were performed to evaluate the enthalpy of

Pyrolysis of Jet Propellants and Oxidation of Polycyclic Aromatic Radicals with Molecular Oxygen: Theoretical Study of Potential Energy Surfaces, Mechanisms, and Kinetics