Application In The Synthesizing Reaction Mechanism Of Energetic Compounds By Multivariate Curve Resolution Combining On-line IR

It is difficult to certify the accuracy of the putative mechanism due to unavailable intermediates when studying a reaction mechanism. As a new energetic material, the research of high nitrogen energetic compounds is hotspot in the entire world. Because of special themselves, the research work seems to be dangerous. Thus it is meaningful to do some research to the reaction mechanism of some classical energetic compounds.The transient response information of the reaction process and even the changes of unstable intermediates can be captured by on-line infrared spectrum as an undamaged monitoring technique. It is even harder to filter out useful information about the reaction mechanism from so large number of chemical signals. Multivariate curve resolution (MCR) methods are a group of techniques which intend the recovery of the response profile of more than one component in an unresolved and unknown mixture obtained from evolutionary processes when no prior or little information is available about the nature and composition of these mixtures. Especially, multivariate curve resolution-alternating least squares (MCR-ALS) and heuristic evolving latent projection (HELP) are widely applied in process analysis. In this thesis, process analytical method of chemometrics combined with online infrared spectrum were used for deducing the ring reaction mechanism of high nitrogen energetic compounds, majored in three aspects:(1) Study on the Synthetic Reaction Mechanism of 3,5-diamino-1,2,4-triazole by Chemometrics and Online Infrared Spectroscopy. (2) Study on the Synthetic Reaction Mechanism of 3,5-dimethyl pyrazole by MCR-ALS method and Online Infrared Spectroscopy. (3) Study on the Synthetic Reaction Mechanism of 3,6-bis(3,5-dimethylpyrazol-1-yl)-1,2-dihydro-1,2,4,5-tetrazine by MCR-ALS method and Online Infrared Spectroscopy. The concentration curve and the spectra of some critical compounds in the reaction process were determined which could provide a method for researching the reaction mechanism of energetic compounds.