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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Study of the Hydrogen-Abstraction Reactions for CH_3CX_3 + Cl → CH_2CX_3 + HCl (X = Cl and F)
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Theoretical Study of the Hydrogen-Abstraction Reactions for CH_3CX_3 + Cl → CH_2CX_3 + HCl (X = Cl and F)

机译：CH_3CX_3 + Cl→CH_2CX_3 + HCl（X = Cl和F）的氢提取反应的理论研究

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摘要

The dynamical properties for the two hydrogen-abstraction reactions of 1,1,1-trichloroethane (CH_3CCL_3) and 1,1,1-trifluoroethane (CH_3CF_3) with chlorine atoms over the temperature range 200-1200 K are investigated theoretically. The minimum energy paths (MEPs) of both reactions are calculated at the BH&H-LYP/6-311+G(d,p) level, and the energies along the MEPs are further refined at the CCSD(T)/6-311+G(2df,2p) (single-point) level. For both reactions, the theoretical rate constants are in good agreement with available experimental results. Compared with the one previous theoretical investigation at the HF/6-31G(d) level followed by BAC-MP4 single-point energy calculations, our calculated rate constants are closer to the experimental values. The theoretical results show that for the title reactions the variational effect is small over the whole considered temperature range and the small-curvature tunneling effect is only important in the lower temperature range.
机译：理论上研究了在200-1200 K的温度范围内1,1,1-三氯乙烷（CH_3CCL_3）和1,1,1-三氟乙烷（CH_3CF_3）的两个吸氢反应的动力学性质。在BH＆H-LYP / 6-311 + G（d，p）水平上计算两个反应的最小能量路径（MEP），并在CCSD（T）/ 6-311 +处进一步完善沿着MEP的能量。 G（2df，2p）（单点）电平。对于这两个反应，理论速率常数均与可用的实验结果高度吻合。与之前在HF / 6-31G（d）级别进行理论研究，然后进行BAC-MP4单点能量计算相比，我们计算出的速率常数更接近于实验值。理论结果表明，对于标题反应，在整个所考虑的温度范围内，变化效应​​很小，而小曲率隧穿效应仅在较低温度范围内才重要。

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