Application In The Synthesizing Reaction Mechanism Of Energetic Compounds By On-line IR Combining Chemometrics Process Analysis

There are four parts in this thesis. The process analysis of on-line infrared combining chemometrics and its application in reaction mechanism of energetic compounds were reviewed. The reaction process of Dinitropentamethylenetetramine,1,3,5-triacetyl perhydro-s-triazine and hydrogen bonding interactionsof molecular imprinting was studied by this method, and the important chemistry information was abttained by chemometrics:such as intermediates, their concentration changes and their IR spectrum, it could provide a better analytic method for mornitoring reaction process.In the first chapter, the process analysis of on-line infrared combining chemometrics and its application in reaction mechanism of energetic compounds was reviewed, and the High resolution methods mainly used in this paper, such as multivariate, et al, and their principles were introduced.In the second chapter, the reaction mechanism of synthesizing dinitropentamethylenetetramine was researched by on-line infrared combining chemometrics.Infrared spectrometer is used to on-line monitor the reaction process of synthesizing dinitropentamethylenetetramine (DPT) from nitrate amide, formaldehyde and ammonia in the catalysis of strong acid. The concentration profiles and spectra of reactants, intermediates and product are determined by analyzing the data matrix of IR by using chemometric methods (such as PCA, EFA, MCR-ALS and HELP) and the reasonable mechanism is induced by the same conclusion gotten from comparing MCR-ALS with HELP. The results show that the concentration variation and IR spectrum of the components during the reaction process of synthesizing DPT can be obtained effectively and efficiently with the aid of chemometric resolution and provide significant guidance to the study of the reaction mechanism.In the thired chapter, the reaction mechanism of synthesizing 1,3,5-triacetyl perhydro-s-triazine was researched by on-line infrared combining chemometrics.Infrared spectrometer is used to on-line monitor the reaction process of synthesizing 1,3, 5-triacetyl perhydro-s-triazine (TRAT) from acetonitrile and formaldehyde in real time in the catalysis of concentrated sulphuric acid.The concentration profiles and spectra of reactants, intermediates and product are determined by analyzing the data matrix of IR by using chemometric methods (such as PCA, EFA, MCR-ALS) and the reasonable mechanism is induced. The results show that the concentration variation and IR spectrum of the components during the reaction process of TRAT synthesizing can be obtained effectively and efficiently with the aid of chemometric resolution and provide significant guidance to the study of the reaction mechanism.In the fourth chapter, using RDX as template molecule in molecular imprinting, the hydrogen bonding interaction was studied by on-line IR combining chemometrics.The two blends systems, one of which is RDX and acrylamide, the other is RDX and methacrylic acid, are monitered by on-line infrared spectroscopy. Then, chemometrics are used to analyze the obtained data matrix to get the infrared spectra of each system, based on the change in which the formation of the hydrogen bonds had been discussed.