高等学校化学学报2012，Vol.33Issue(7)：1444-1449,6.DOI:10.3969/j.issn.0251-0790.2012.07.014
通过红外光谱结合化学计量学方法研究奥克托今的合成机理
Synthetic Reaction Mechanism of Octogen by Chemometrics and Infrared Spectroscopy
摘要
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.关键词
红外光谱/多元曲线分辨-交替最小二乘法/直观推导式演进特征投影法/量子化学/反应机理/奥克托今Key words
IR spectrum/ Multivariate curve resolution-alternating least squares(MCR-ALS) / Heuristic evolving latent projection (HELP)/ Quantum chemistry/ Reaction mechanism/ Octogen分类
化学化工引用本文复制引用
张淑利,熊贤锋,尉涛,王友兵,王伯周,葛忠学,翟高红,李华..通过红外光谱结合化学计量学方法研究奥克托今的合成机理[J].高等学校化学学报,2012,33(7):1444-1449,6.基金项目
国家自然科学基金(批准号:21175106)资助. （批准号:21175106）
