自由基-分子反应:F+Propene(CH2CHCH3)的从头算研究

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采用从头算CCSD(T)/6-311+G(2d,2p)//B3LYP/6-311G(d,p)方法,研究了自由基-分子反应F+CH2CHCH3的各种不同的反应通道.该反应主要是通过复合物形成机制进行,即F分别加到碳碳双键的两缎纬勺杂苫春衔?和2.这两种亚稳态自由基会解离成三种产物:H+C3H5F、CH3+C2H3F和HF+C3H5.理论计算结果表明,生成CH3+C2H3F是反应的主要通道,而生成H+C3H5F和HF+C3H5对产物也有一定的贡献.这一结果和实验符合得很好.
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