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化学学报
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化学学报 ›› 2009, Vol. 67 ›› Issue (8): 767-772. 上一篇    下一篇

研究论文

合成聚甲醛二甲基醚反应热力学的理论计算

雷艳华 孙 清 陈兆旭 沈俭一*

  

  1. (南京大学化学化工学院 南京 210093)

  • 投稿日期:2008-07-14 修回日期:2008-10-27 发布日期:2009-04-28
  • 通讯作者: 沈俭一

Theoretical Calculations on the Thermodynamics for the Synthesis Reactions of Polyoxymethylene Dimethyl Ethers

Lei, Yanhua Sun, Qing Chen, Zhaoxu Shen, Jianyi*   

  1. (Department of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093)
  • Received:2008-07-14 Revised:2008-10-27 Published:2009-04-28
  • Contact: Shen, Jianyi

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被引次数

105 | 25

采用密度泛函理论(DFT)方法在B3LYP/6-31＋G(d,p)水平上对聚甲醛二甲基醚(PODE)系列化合物进行了全优化和振动分析计算, 获得了该系列化合物的最优构型及热力学函数值. 通过设计等键反应计算了PODE的生成热, 并进一步计算了生成PODE的反应平衡常数及转化率, 进而判断这些反应的热力学可行性.

关键词: 聚甲醛二甲基醚(PODE), 热力学参数, 热力学平衡转化率, 密度泛函理论(DFT), 等键反应

Fully optimized calculation and frequency analysis for polyoxymethylene dimethyl ethers (PODE) were carried out using a density function theory (DFT) method at the B3LYP/6-31＋G(d,p) level. The structural and thermodynamic parameters of PODE were obtained. In addition, the standard enthalpies of PODE were calculated by designing the isodesmic reactions. Accordingly, the equilibrium constants and equilibrium conversions for the synthesis reactions of PODE were derived, according to which the thermodynamic feasibility for the synthesis of PODE with different feed stocks was assessed.

Key words: polyoxymethylene dimethyl ether (PODE), thermodynamic parameter, thermodynamic equilibrium conversion, density function theory (DFT), isodesmic reaction