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首页> 外文期刊>Journal of the Iranian Chemical Society >On-line attenuated total reflection infrared (ATR-IR) spectroscopy combined with advanced chemometrics for investigating the synthesis process of 3,5-diamino-1,2,4-triazole
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On-line attenuated total reflection infrared (ATR-IR) spectroscopy combined with advanced chemometrics for investigating the synthesis process of 3,5-diamino-1,2,4-triazole

机译：在线减弱全反射红外（ATR-IR）光谱与先进的化学计量学相结合，用于研究3,5-二氨基-1,2,4-三唑的合成过程

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摘要

The synthesis process of 3,5-diamino-1,2,4-triazole (DAT) was investigated by on-line attenuated total reflection infrared (ATR-IR) spectroscopy combined with advanced chemometrics method. The principal component analysis (PCA) was used to analyze the IR spectra matrix, which was in order to obtain orthonormal column and the number of principal components. Then the pure IR spectrum of every substance was obtained by mutual information least dependent component analysis (MILCA). The possible synthesis mechanism of DAT was deducted based on the changes of functional groups in the IR spectra. The geometric configurations of intermediates were optimized with the density functional theory (DFT) at B3LYP/6-311G*(d, p) level, and the vibrational frequencies were calculated simultaneously. The results by MILCA method agree well with quantum chemical calculation method, thus which demonstrated the reliability of MILCA. The present study proves that on-line ATR-IR spectroscopy combined with advanced chemometrics method can be applied to study the chemical synthesis mechanism and provide a strong technical support for the research and development of process analytical technology (PAT).
机译：通过在线减毒的总反射红外（ATR-IR）光谱与先进的化学计量方法联合研究3,5-二氨基-1,2,4-三唑（DAT）的合成方法。主要成分分析（PCA）用于分析IR光谱矩阵，其是获得正常柱和主要成分的数量。然后通过相互信息不依赖性分析（MILCA）获得各种物质的纯IR光谱。基于IR光谱中官能团的变化扣除DAT的可能合成机制。中间体的几何配置用B3LYP / 6-311G *（D，P）水平的密度官能理论（DFT）进行了优化，同时计算振动频率。 MILCA方法的结果与量子化学计算方法吻合良好，因此表明了MILCA的可靠性。本研究证明，可以应用在线ATR-IR光谱与先进的化学计量方法相结合，以研究化学合成机制，并为工艺分析技术（PAT）的研究和开发提供了强大的技术支持（PAT）。

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