Ab initio Study of Radical-Molecule Reaction: F+CH2CHCH3
- Received Date: 2005-09-19
Abstract: The radical-molecule reaction F+propene (CH2CHCH3) was studied in detail by using the Becke's three parameter Lee-Yang-Parr-B3LYP/6-311G(d,p) and coupled cluster with single, double, and triple excitationsCCSD(T)/6-311+G(2d,2p). It is shown that F+propene reaction mainly occurs through complex-formation mechanism: F attacks the double bond of propene leading to the formation of complex 1 and complex 2. As the two radical complexes are metastable, they can quickly dissociate to H+C3H5F, CH3+C2H3F and HF+C3H5. Based on the ab initio calculations, the CH3+C2H3F is the main channel, and the H elimination and HF forming channels also provide some contribution to products. The calculated values are in good agreement with the recently reported experimental results.
|Citation:||Ling Wang, Xiu-yan Wang, Xue-ming Yang. Ab initio Study of Radical-Molecule Reaction: F+CH2CHCH3[J]. Chinese Journal of Chemical Physics , 2006, 19(5): 386-390. doi: 10.1360/cjcp2006.19(5).386.5|