Study on Synthetic Reaction Mechanism of 3,5-Diamino-1,2,4-triazole by Chemometrics and Infrared Spectroscopy

Online Infrared spectrum was used for monitoring the reaction process of synthesizing 3,5diamino-1,2,4-triazole (DAT). The obtained data matrix of IR was analyzed by multivariate curve resolution-alternating least squares method (MCR-ALS) and reasonable mechanism was deduced. The water was used as the background for reaction, then cyanoguanidine and hydrazine dihydrochloride were added in turn, which was detected by IR probe. The concentration profiles and spectra of reactants, intermediates and product were determined by analyzing the spectral data using MCR-ALS method. The obtained results were coincided with literature, which showed that the reaction mechanism could be deduced well by MCR-ALS method combined with online infrared spectrum. It could also provide significant guidance to the choice of reaction.