Theoretical studies of the reactions of 1-Propanol, and 2-Propanol with hydrogen atom and methyl radical

Abstract

Ab initio and direct kinetics study of the 1-C3H7OH + H, 2-C3H7OH + H, 1-C3H7OH + CH3 and 2-C3H7OH + CH3 reactions was performed over the temperature range of 300–1500 K. The geometries of all stationary points were optimized at the M06-2X/cc-pVTZ level of theory and the electronic energies were refined by the CCSD(T)/CBS method. The rate coefficients were calculated by the MS-CVT/SCT theory and agreed well with the experimental data. The dominant channels in the 1-C3H7OH + R (R = H, CH3) reactions are H-abstraction from the α-CH2 groups at low-temperature; the dominant channels in the 2-C3H7OH + R (R = H, CH3) reactions are H-abstraction from the -CH groups.