Chemical Physics Letters, Vol.450, No.4-6, 186-191, 2008
Theoretical study on the hydrogen abstraction reaction of CH3CH2F (HFC-161) with Cl atom
A direct dynamics method is employed to study the hydrogen abstraction reaction of CH3CH2F+Cl. Three distinct transition states are located, one for alpha-H abstraction and two for beta-H abstraction. The potential energy surface (PES) information is obtained at the QCISD(T)/6-311+G(3df,2p)//MP2/6-311G(d,p), CCSD(T)/6-311+G(3df,2p)//MP2/6-311G(d,p) and G2//MP2/6-311G(d,p) level. Based on the QCISD(T)/6-311+G(3df,2p)//MP2/6-311G(d,p) results, the rate constants of the three reaction channels are evaluated by using the canonical variational transition state theory (CVT) with small-curvature tunneling (SCT) contributions over the temperature range of 220-2800 K. The calculated results indicate that a-H abstraction dominates the total reaction almost over the whole temperature range. (C) 2007 Elsevier B.V. All rights reserved.