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过程工程学报 ›› 2015, Vol. 15 ›› Issue (6): 1039-1043.DOI: 10.12034/j.issn.1009-606X.215241CSTR: 32067.14.jproeng.215241

• 过程与工艺 • 上一篇    下一篇

2-氢七氟丙烷的热分解性能和机理

冒爱琴 孙文起 丁梦玲 丁赔赔 俞海云 潘仁明   

  1. 安徽工业大学材料科学与工程学院 安徽工业大学化学与化工学院 安徽工业大学材料科学与工程学院 安徽工业大学材料科学与工程学院 安徽工业大学材料科学与工程学院 南京理工大学化工学院
  • 收稿日期:2015-06-24 修回日期:2015-07-30 出版日期:2015-12-20 发布日期:2015-12-20
  • 通讯作者: 冒爱琴

Thermal Decomposition Properties and Mechanism of 2-H-Heptanuoropropane

MAO Ai-qin SUN Wen-qi DING Meng-ling DING Pei-pei YU Hai-yun PAN Ren-ming   

  1. School of Materials Science and Engineering, Anhui University of Technology School of Chemistry and Chemical Engineering, Anhui University of Technology School of Materials Science and Engineering, Anhui University of Technology School of Materials Science and Engineering, Anhui University of Technology School of Materials Science and Engineering, Anhui University of Technology School of Chemical Engineering, Nanjing University of Science and Technology
  • Received:2015-06-24 Revised:2015-07-30 Online:2015-12-20 Published:2015-12-20
  • Contact: MAO Ai-qin

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摘要： 采用密度泛函理论(DFT)中的B3LYP/6-31G(d, p)和MP2/6-31G(d, p)算法计算了C3HF7热解反应的焓变、中间态分子模型及活化能. 结果表明，反应温度对C3HF7分解有明显影响，800℃的热分解产物主要为C3F6，伴随一定量C3HF5, CHF3和(CF3)2C=CF2及痕量产物C2F4, C3F8, C2HF5与C4F8. 热解主要产物C3F6主要来自C3HF7发生H转移反应，伴随H转移反应生成CF3C:CF3与CF3CF:卡宾，F转移反应生成CF2:卡宾和CF3CH:自由基，相互反应生成第二、第三和第四产物C3HF5, CHF3和(CF3)2C=CF2; C?F和C?C键断裂生成的自由基与卡宾结合，生成痕量产物C2F4, C3F8, C2HF5和C4F8.

关键词: 2-氢七氟丙烷, 热分解, 理论计算, 机理

Abstract: Enthalpy, transition-state molecules and barrier heights of decomposition reaction of 2-H-heptanuoropropane (C3HF7) were studied with B3LYP/6-31G(d, p) and MP2/6-31G(d, p) methods. Theoretical computation shows that the reaction temperature has obvious effect on the thermal decomposition of C3HF7, and the pyrolysis products include the main product C3F6, a certain amount of C3HF5, CHF3 and (CF3)2C=CF2, and trace concentrations of C2F4, C3F8, C2HF5 and C4F8 at 800℃. The decomposition of C3HF7 into C3F6 is the most important initiation mechanism, with the H transfer reaction to CF3C:CF3 and CF3CF:CF3CF:carbine and F transfer reaction to CF3CH and CF2:radicals, some products including C3HF5, CHF3 and (CF3)2C=CF2 form, and the trace concentrations of C2F4, C3F8, C2HF5 and C4F8 originate from the combination between the radicals of C?F and C?C bond fission and carbine.

Key words: 2-H-heptanuoropropane, thermal decomposition, theoretical calculation, mechanism

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