Synthetic Reaction Mechanism of Octogen by Chemometrics and Infrared Spectroscopy

doi:10.3969/j.issn.0251-0790.2012.07.014

Chem. J. Chinese Universities ›› 2012, Vol. 33 ›› Issue (07): 1444.doi: 10.3969/j.issn.0251-0790.2012.07.014

• Analytical Chemistry • Previous Articles Next Articles

Synthetic Reaction Mechanism of Octogen by Chemometrics and Infrared Spectroscopy

ZHANG Shu-Li¹, XIONG Xian-Feng², YU Tao², WANG You-Bing², WANG Bo-Zhou², GE Zhong-Xue², ZHAI Gao-Hong¹, LI Hua¹

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

Received:2011-07-19 Online:2012-07-10 Published:2012-07-10

Abstract

Abstract: Online IR spectrum was used for monitoring the reaction process of synthesizing octogen(HMX). The concentration profiles and IR spectra of reactants, intermediates and product were determined by analyzing the spectral data using multivariate curve resolution-alternating least squares(MCR-ALS) and heuristic evolving latent projection(HELP), and the reasonable mechanism was deduced. The stable geometry of intermediates was optimized at B3LYP/6-31G^* theoretical level. Its vibrational frequencies and IR spectra were obtained on the basis of vibrational analysis. The results showed that the variation of intermediates could be obtained quickly with the aid of chemometric resolution and provided significant guidance to the choice of reaction.

Key words: IR spectrum, Multivariate curve resolution-alternating least squares(MCR-ALS), Heuristic evolving latent projection(HELP), Quantum chemistry, Reaction mechanism, Octogen

CLC Number:

O657.33

TrendMD:

ZHANG Shu-Li, XIONG Xian-Feng, YU Tao, WANG You-Bing, WANG Bo-Zhou, GE Zhong-Xue, ZHAI Gao-Hong, LI Hua. Synthetic Reaction Mechanism of Octogen by Chemometrics and Infrared Spectroscopy[J]. Chem. J. Chinese Universities, 2012, 33(07): 1444.

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Synthetic Reaction Mechanism of Octogen by Chemometrics and Infrared Spectroscopy

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