Addition and abstraction kinetics of H atom with propylene and ISOBUTYLENE (cas 115-11-7) between 200 and 2500 K: A DFT study

Add time:07/14/2019    Source:sciencedirect.com

The rate coefficients for the reactions of hydrogen (H) atom with propylene and ISOBUTYLENE (cas 115-11-7) were studied at M06-2X/6-31+G(d,p) and MPWB1K/6-31+G(d,p) level of theories between 200 and 2500 K. The possible mechanism for the reactions of propylene and isobutylene with H atom were examined. The rate coefficients for each reaction channels were calculated over a wide range of temperature using Conventional Transition State Theory (CTST). The quantum mechanical tunneling effect was computed using parabolic model and were included in the rate coefficient calculations. The Arrhenius expressions for the reactions, propylene + H and isobutylene + H were estimated to be kpropylene+H = (9.68 ± 0.17) × 10−18 T2.16exp[−(131 ± 10)/T] cm3 molecule−1 s−1 and kisobutylene+H = (1.40 ± 0.22) × 10−16 T1.89exp[−(215 ± 12)/T] cm3 molecule−1 s−1, respectively. Theoretically calculated rate coefficients are found to be in good agreement with the available experimentally measured rate coefficients.

We also recommend Trading Suppliers and Manufacturers of ISOBUTYLENE (cas 115-11-7). Pls Click Website Link as below: cas 115-11-7 suppliers

Prev:Direct amination of ISOBUTYLENE (cas 115-11-7) over zeolite catalysts with various topologies and acidities
Next:Effect of Si/Al ratio of high-silica HZSM-5 catalysts on the prins condensation of ISOBUTYLENE (cas 115-11-7) and formaldehyde to isoprene)