On-line FTIR Combined With Chemometrics For Studying The Synthesis Mechanism Of Three Kinds Energetic Compounds

Energetic compounds with the advantages of high power of blasting,low sensitivity,high thermal stability,which used in defense security and industrial production.In recent years,researchers focus on exploring new and more green environmental Energetic compounds,while rarely pay attention to synthesis mechanism for chemical reaction.To a chemical reaction,the changes of the process not simple elementary reaction,so the mechanism of energetic compounds can help researchers get more information of the synthesis process,also can help optimizing synthetic process and guide process the production.In-suit infrared spectroscopy can monitor the whole synthesis process to obtain the changes of functional groups,and provide some basis for exploring the reaction process.Chemometrics provide a guide for analysizing high dimensional data.the In-suit infrared spectroscopy and chemometrics can study the reaction process and get more qualitative information.the In-suit infrared spectroscopy and chemometrics can be used into this work for studying the synthesis mechanism of three energetic compounds,and analysizing the three dimensional spectra for speculating the reasonable mechanism.This work is divide into four chapter,The main content of this paper is as follows:In the first chapter,process analytical technology,on-line infrared spectroscopy,energetic compounds are briefly introduced.Then reviews the recent situation which chemometrics are used to study reaction mechanism,finally the main content and significance are presented.In the second chapter,on-line infrared spectroscopy was used to monitor the synthesis process of 4-amino-3,5-dimethyl pyrazole,the SIMPLISMA algorithm is used to analyzing the spectral data of 4-amino-3,5-dimethyl pyrazole,then speculate the synthesis mechanism.Principal components analysis was used for obtaining the number of principal components(PCs).According to the changes of functional group and characteristic peaks obtained by SIMPLISMA algorithm,then speculate the synthesis mechanism,also verified the reliability by quantum chemistry.In the third chapter,on-line infrared spectroscopy was used to monitor the synthesis process of DAMT,the MCR-ALS and SIMPLISMA algorithm were used to analyzing the spectral data of DAMT,then speculate the synthesis mechanism.Principal components analysis was used for obtaining the number of principal components(PCs).According to the changes of functional group and characteristic peaks,then speculate the synthesis mechanism,also verified the reliability by quantum chemistry.Compared with MCR-ALS,the SIMPLISMA algorithm has short computing time and without some restriction.In the fourth chapter,on-line infrared spectroscopy was used to monitor the synthesis process of AAOF,the MCR-ALS,JADEICA and SIMPLISMA algorithm were used to analyzing the spectral data of AAOF,then speculate the synthesis mechanism.Principal components analysis was used for obtaining the number of principal components(PCs).According to the changes of functional group and characteristic peaks,then speculate the synthesis mechanism,also verified the reliability by quantum chemistry.The results showed that SIMPLISMA algorithm can avoid the spectra reversal which caused by MCR-ALS,also improve the negative peaks caused by JADEICA.So SIMPLISMA algorithm can help create a better understanding for the synthesis process and synthesis mechanism.