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Citation: LIU Yu, ZHANG Tianlong, WANG Bozhou, GE Zhongxue, LI Hua. Mechanistic Synthesis of 3-Amino-4-amino-oxime Furazan Using Multivariate Curve Resolution Combined with On-line Infrared Spectroscopy[J]. Chinese Journal of Applied Chemistry, ;2012, 29(9): 1075-1081. doi: 10.3724/SP.J.1095.2012.00478 shu

Mechanistic Synthesis of 3-Amino-4-amino-oxime Furazan Using Multivariate Curve Resolution Combined with On-line Infrared Spectroscopy

LIU Yu ^a ,
ZHANG Tianlong ^a ,
WANG Bozhou ^b ,
GE Zhongxue ^b ,
LI Hua ^a,,

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

Corresponding author: LI Hua,
Received Date: 27 October 2011
Available Online: 12 February 2012
Fund Project: 国家自然科学基金(21175106)资助项目 (21175106)

On-line infrared spectroscopy was used to monitor the reaction process for synthesizing 3-amino-4-amino oxime furazan from malononitrile,sodium nitrite and hydroxylamine hydrochloride catalyzed by acetic acid.The concentration profiles and spectra of the reactant,intermediates and product were obtained by analyzing the real-time infrared spectroscopy(IR) data using chemometric methods such as multiple curve resolution-alternating least squares(MCR-ALS),heuristic evolving latent projections(HELP) and etc.A reasonable mechanism was induced by the conclusion acquired from comparing MCR-ALS with HELP.Spectral similarity between the original and the obtained spectra of the reactants and the product was close to one,which showed that the methods used in this article were accurate and reliable.The experimental results showed that the chemometric resolution combined with IR spectroscopy could effectively be applied to mechanistic study on the formation of 3-amino-4-amino oxime furazan.It would provide significant insights into the reaction mechanism.
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