Abstract
Online IR spectrum was used for monitoring the reaction process of synthesizing octogen(HMX).The concentration profiles and IR spectra of reactants,intermediates and product were determined by analyzing the spectral data using multivariate curve resolution-alternating least squares(MCR-ALS) and heuristic evolving latent projection(HELP),and the reasonable mechanism was deduced.The stable geometry of intermediates was optimized at B3LYP/6-31G* theoretical level.Its vibrational frequencies and IR spectra were obtained on the basis of vibrational analysis.The results showed that the variation of intermediates could be obtained quickly with the aid of chemometric resolution and provided significant guidance to the choice of reaction.
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