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 frequ...

The dependence of the rate of the reaction CO+OH-->H+CO2 on the CO-vibrational excitation is treated here theoretically. Both the Rice-Ramsperger-Kassel-Marcus (RRKM) rate constant kRRKM and a nonstatistical modification knon [W.-C. Chen and R. A. Marcus, J. Chem. Phys. 123, 094307 (2005).] are used in the analysis. The experimentally measured rate constant shows an apparent (large error bars) ...

The kinetics of the decomposition of 4-methyl-1-pentyl radicals have been studied from 927-1068 K at pressures of 1.78-2.44 bar using a single pulse shock tube with product analysis. The reactant radicals were formed from the thermal C-I bond fission of 1-iodo-4-methylpentane, and a radical inhibitor was used to prevent interference from bimolecular reactions. 4-Methyl-1-pentyl radicals undergo...

Unimolecular dissociation of 1,3,5-trioxane was investigated experimentally and theoretically over a wide range of conditions. Experiments were performed behind reflected shock waves over the temperature range of 775-1082 K and pressures near 900 Torr using a high-repetition rate time of flight mass spectrometer (TOF-MS) coupled to a shock tube (ST). Reaction products were identified directly, ...

Time-resolved kinetic studies of the reaction of silylene, SiH2, with SO2 have been carried out in the gas phase over the temperature range 297-609 K, using laser flash photolysis to generate and monitor SiH2. The second order rate coefficients at 1.3 kPa (SF6 bath gas) fitted the Arrhenius equation: log(k/cm(3) molecule(-1) s(-1)) = (-10.10 ± 0.06) + (3.46 ± 0.45 kJ mol(-1))/RT ln 10 where the...

The computation, starting from basic principles, of chemical reaction rates in realistic systems (with three or more degrees of freedom) has been a longstanding goal of the chemistry community. Our current work, which merges tube dynamics with Monte Carlo methods provides some key theoretical and computational tools for achieving this goal. We use basic tools of dynamical systems theory, mergin...

the kinetics and mechanism of the reaction of 5-nitro-1h-benzo[d] imidazole to produce 6-nitro-1h-benzo[d] imidazole was studied by employing hybrid meta-density functional theory. mpwblk/6-31+g** level calculations were carried out to obtain energies and optimize the geometries of all stationary points along the pes, and determine the harmonic vibrational frequencies. two transition states (ts...