Abstract: 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.

Key words: infrared spectroscopy, multivariate curve resolution - alternating least squares, heuristic evolving latent projection(HELP), reaction mechanism