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化学学报
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化学学报 ›› 2009, Vol. 67 ›› Issue (8): 838-842. 上一篇    下一篇

研究论文

N-(苯乙酰氨基)-N’-(α-萘乙酰基)硫脲的热解机理及热动力学研究

王 琳*,a 李入林b 陈文涛a 王宏伟a 陈开勋c

  

  1. (a南阳师范学院化学与制药工程学院 南阳 473061)
    (b南阳理工学院生化与化工学院 南阳 473004)
    (c西北大学化工学院 西安 710069)

  • 投稿日期:2008-08-18 修回日期:2008-11-12 发布日期:2009-04-28
  • 通讯作者: 王琳

Thermal Decomposition Mechanism and Kinetics of N-(phenylacetamido)-N’-(α-naphthylaceto) Thiourea

Wang, Lin *,a Li, Rulin b Chen, Wentao a Wang, Hongwei a Chen, Kaixun c   

  1. (a Department of Chemistry and Pharmaceutical Engineering, Nanyang Normal University, Nanyang 473061)
    (b Department of Biochemical Engineering, Nanyang Institute of Technology, Nanyang 473004)
    (c Department of Chemical Engineering, Northwest University, Xi’an 710069)
  • Received:2008-08-18 Revised:2008-11-12 Published:2009-04-28
  • Contact: Wang, Lin

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采用热重法(TG)和微分热重法(DTG)对合成的新型酰氨基硫脲类化合物——N-(苯乙酰氨基)-N’-(α-萘乙酰基)硫脲进行了热稳定性研究, 在25～600 ℃范围内有两次失重过程. 通过量子化学方法计算了分子的Mayer键级, 据此计算结果和热重分析结果提出了其热解机理. 并运用Kissinger和Ozawa等方法计算了其热解动力学参数. 得到第一阶段热解动力学方程为: dα/dt＝541.5exp(－38350/RT)(1－α)2.58; 第二阶段热解动力学方程为: dα/dt＝505.2exp(－64810/RT)• (1－α)2.12.

关键词: 硫脲, 量化计算, 热解机理, 热动力学, 热重法

Thermal stability of a novel thiourea compound—N-(phenylacetamido)-N’-(α-naphthylaceto) thiourea was studied by thermogravimetry (TG) and differential thermogravimetry (DTG). There were two weight-loss phases in the heating courses from room temperature to 600 ℃. The thermal decomposition mechanism was proposed on basis of TG and Mayer bond orders calculated by Gaussian03 software. The parameters of thermal decomposition kinetics were obtained by Kissinger and Ozawa methods, and the kinetic equations of thermal decomposition were expressed as dα/dt＝541.5exp(－38350/RT)(1－α)2.58 for the first thermal decomposition phase and dα/dt＝505.2exp(－64810/RT)(1－α)2.12 for the second thermal decomposition phase, respectively.

Key words: thiourea, quantum chemistry calculation, thermal decomposition mechanism, thermal kinetics, thermogravimetry