| CHF_2CF_2CH_2OCHF_2与OH自由基反应机理的理论研究 |
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| 引用本文： | 张婷,王丽.CHF_2CF_2CH_2OCHF_2与OH自由基反应机理的理论研究[J].化学研究,2014(4):405-409,422. |
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| 作者姓名： | 张婷 王丽 |
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| 作者单位： | 河南大学化学化工学院,环境和分析科学研究所,河南开封475004 |
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| 基金项目： | 河南省科技厅基础与前沿技术研究项目（142300410120） |
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| 摘 要： | 采用从头算和密度泛函方法研究了多通道反应CHF2CF2CH2OCHF2+OH→产物的反应机理.首先在BMK/6-311+G(d,p)水平下优化了稳定点的几何构型并计算了振动频率;然后在BMC-CCSD水平下,对势能面进行高水平能量校正.结果表明,此反应存在提氢和取代两类反应通道,但是无论从动力学还是从热力学分析,提氢反应通道才是主要的反应通道,且从-CH2-基团上提取氢原子的提氢通道是主要的反应通道.
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| 关 键 词： | 密度泛函 从头算 反应机理 |
Theoretical study on the mechanism of CHF2CF2CH2OCHF2 with OH radical |
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| ZHANG Ting,WANG Li.Theoretical study on the mechanism of CHF2CF2CH2OCHF2 with OH radical[J].Chemical Research,2014(4):405-409,422. |
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| Authors: | ZHANG Ting WANG Li |
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| Institution: | (Institute of Environmental and Analytical Sciences, College of Chemistry and Chemical Engineering, Henan University, Kaifeng 475004, Henan, China) |
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| Abstract: | The mechanism of CHF2CF2CH2OCHF2with OH radical was theoretically investigated by ab initio and density functional theory（DFT）.First,the geometries and frequencies of all the stationary points were optimized at the BMK/6-311＋G（d,p）level.Second,the energy profiles were further refined at the BMC-CCSD level of theory.The calculations demonstrate that H-abstraction channels and displacement channels are included in the reaction.However,the H-abstraction reaction is the major channel from both the thermodynamic and kinetic viewpoints.In addition,for the considered H-abstraction channels,the H-abstraction from-CH2-site is the most favorable. |
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| Keywords: | density functional theory ab initio mechanism |
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