Oxidation of pentan-2-ol – Part I: Theoretical investigation on the decomposition and isomerization reactions of pentan-2-ol radicals

Theoretical investigations on the kinetics of pentan-2-ol radical decomposition and isomerization reactions have been carried out in this work, together with thermochemistry data calculations for important species involved reaction process. The B2PLYPD3/6-311++G(d,p) level theory was used to optimize geometries all reactants, transition states, products also hindered rotor treatment lower frequency modes. Single-point energies are determined at ROCCSD(T) using cc-PVQZ cc-pVTZ which were extrapolated complete basis set limit (CBS). RRKM/Master Equation has solved calculate pressure- temperature-dependent rate coefficients channels pressure range 0.01–100 atm over 300–2000 K. Pressure temperature dependent branching fractions key produced from different radicals shows that 1- 2-pentene bimolecular products. title part II work model development oxidation.