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Acta Chimica Sinica ›› 2010, Vol. 68 ›› Issue (20): 2104-2110. Previous Articles     Next Articles

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多元曲线分辨等方法和红外光谱用于二硝基五亚甲基四胺的合成反应机理研究

李婷1，孟子晖2，王鹏2，王伯周3，王康4，葛忠学3，覃光明*,3，李华*,1   

  1. (1西北大学化学与材料科学学院 西安 710069)
    (2北京理工大学化学与环境科学学院 北京 100081)
    (3西安近代化学研究所 西安 710065)
    (4长安大学理学院 西安 710064)
  • 投稿日期:2009-12-17 修回日期:2010-02-20 发布日期:2010-05-20
  • 通讯作者: 李华 E-mail:huali@nwu.edu.cn
  • 基金资助:

    国家自然科学基金项目;国防973

Using Multivariate Curve Resolution and Infrared Spectroscopy for Researching the Synthesizing Reaction Mechanism of 1,5-Methylene-3,7-dintrio-1,3,5,7-tetraazacyclooctane

Li Ting1 Meng Zihui2 Wang Peng2 Wang Bozhou3 Wang Kang4 Ge Zhongxue3 Qin Guangming*,3 Li Hua*,1   

  1. (1 Institute of Chemical and Material Science, Northwest University, Xi an 710069)
    (2 School of Chemical Engineering and Materials Science, Beijing Institute of Technology, Beijing 100081)
    (3 Xi an Modern Chemistry Research Institute, Xi an 710065)
    (4 School of Science, Chang an University, Xi an 710064)
  • Received:2009-12-17 Revised:2010-02-20 Published:2010-05-20

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Infrared spectroscopy is used to on-line monitor the reaction process of synthesizing dinitropentamethylenetetramine (DPT) from nitrate amide, formaldehyde and ammonia in the catalysis of strong acid. The concentration profiles and spectra of reactants, intermediates and products are determined by analyzing the IR data using chemometric methods [principal component analysis (PCA)|evolving factor analysis (EFA)|multivariate curve resolution-alternating least squares (MCR-ALS)|heuristic evolving latent projection (HELP)], and the reasonable mechanism is induced by the same conclusion obtained from comparing MCR-ALS with HELP. The results show that the concentration variation and IR spectra of the components during the reaction process can be obtained effectively and efficiently with the aid of chemometric resolution and provide significant guidance to the study of the reaction mechanism.

Key words: infrared spectroscopy, principal component analysis (PCA), evolving factor analysis (EFA), multivariate curve resolution-alternating least squares (MCR-ALS), heuristic evolving latent projection (HELP), reaction mechanism