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（...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＋C3HsF, 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.展开更多
基金Ⅴ. ACKN0WLEDGMENTS This work was supported by the National Natural Science Foundation of China （No.20328304, No.10574068, No.20533060 and No.20525313）.
文摘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＋C3HsF, 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.
