Application In The Synthesizing Reaction Mechanism Of Octogen And Precursor By Chemometrics Combining On-line IR

At present, Octogen is the best explosives, with big density, high detonation velocity and good thermal stability. It is hotspot in the entire world, But the research work seems to be dangerous. so it is meaningful to explore the reaction mechanism.Organic chemistry is rarely one step reaction, mostly through many steps or complex process to complete, so in order to establish the reasonable reaction mechanism, we must fully understand the complex changes of information in the whole reaction process.With the perfection of modern analytical technology, process analytical instruments, intelligent and chemometrics development, it is possble to monitor the entire reaction process as well as collecte and analytisis multi-dimensional data. The changes of unstable intermediates of the reaction process can be captured by online infrared spectroscopy as an on-line non-destructive testing technology. In order to give the reaction process of quantitative and qualitative information, these multi-dimensional data collected must be resolved by appropriate chemometric methods. Such as evolving factor analysis (EFA), multivariate curve resolution-alternating least squares (MCR-ALS) as well as improved heuristic evolving latent projections (IHELP) resolution methods. In this study, online infrared spectroscopy combined with chemometrics in the process of analysis methods for the synthesis mechanism of HMX and its precursors, and it can get all intermediates'optimized structures and vibrational frequencies and IR spectra from quantum chemical.There are three aspects.(1):Study on Synthetic Reaction Mechanism of Octogen by Chemometrics and Infrared Spectroscopy.(2):Study on the Synthetic Reaction Mechanism of Octogen by MCR-ALS method and Online Infrared Spectroscopy.(3) Study on the Synthetic Reaction Mechanism of The diacetyl five tetramine by MCR-ALS method and Online Infrared Spectroscopy. The concentration curve and the spectra of Octogen and the diacetyl five tetramine in the reaction process were determined. It is of great significance to research the reaction mechanism of Octogen and the diacetyl five tetramine.