Study on Synthetic Reaction Mechanism of Octogen Using Chemometrics and Infrared Spectroscopy

doi:10.3724/SP.J.1095.2012.00323

Chinese Journal of Applied Chemistry

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Study on Synthetic Reaction Mechanism of Octogen Using Chemometrics and Infrared Spectroscopy

ZHANG Shuli¹, XIONG Xianfeng², WANG Youbing², WANG Bozhou², GE Zhongxue², LI Hua^1*

(1.Institute of Chemical and Material Science,Northwest University,Xi′an 710069,China;
2.Xi′an Modern Chemistry Research Institute,Xi′an 710065,China)

Received:2011-07-21 Revised:2011-09-19 Published:2012-06-10 Online:2012-06-10

Abstract

Abstract: Online Infrared spectrum was used for monitoring the reaction process of synthesizing octogen(HMX). The concentration profiles and spectra of reactants, intermediates and product were determined by analyzing the data using chemometric methods of multivariate curve resolution-alternating least squares(MCR-ALS) and heuristic evolving latent projection(HELP), and the reasonable mechanism was induced, which were coincided with literature. The results show that it is an effective means for researching the synthesizing reaction mechanism of octogen by chemometrics and infrared spectroscopy.

Key words: Infrared spectrum, evolving factor analysis, multivariate curve resolution-alternating least squares, heuristic evolving latent projection, reaction mechanism

CLC Number:

O657.3

ZHANG Shuli1, XIONG Xianfeng2, WANG Youbing2, WANG Bozhou2, GE Zhongxue2, LI Hua1*. Study on Synthetic Reaction Mechanism of Octogen Using Chemometrics and Infrared Spectroscopy[J]. Chinese Journal of Applied Chemistry, DOI: 10.3724/SP.J.1095.2012.00323.

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Study on Synthetic Reaction Mechanism of Octogen Using Chemometrics and Infrared Spectroscopy

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