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In situ attenuated total reflection-fourier transform infrared spectroscopy (ATR-FTIR) combined with non-negative matrix factorization for investigating synthesis reaction mechanism of 3-amino-4-aminoximefurazan

Abstract

In situ attenuated total reflection-fourier transform infrared spectroscopy (ATR-FTIR) combined with a non-negative matrix factorization (NMF) algorithm was proposed to elucidate the synthesis reaction mechanism of 3-amino-4-aminoximefurazan (AAOF). In situ ATR-FTIR fiber was used to monitor the reaction process, and discrete wavelet transform (DWT) was used to preprocess the IR spectra. The subspace comparison method (SCM) was employed to determine the optimal number of components, then NMF algorithm was applied to decompose the optimal IR spectra into spectral and concentration profiles of the reactants, intermediates and product. Quantum mechanical calculations based on density functional theory (DFT) were applied to simulate the vibrational spectra of the intermediates at the B3LYP/6-31+G(d,p) level, and the calculated spectra were compared to the decomposed spectra of the intermediates involved in the synthesis. The spectra obtained by the NMF algorithm were consistent with quantum mechanical calculations. Finally, a reliable mechanism for the synthesis of AAOF was proposed based on the shifts in the IR bands of the reactants, intermediates and product. The results indicate that ATR-FTIR technique combined with NMF algorithm can be used to explore the mechanism of AAOF formation.

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Publication details

The article was received on 01 Sep 2018, accepted on 06 Nov 2018 and first published on 07 Nov 2018


Article type: Paper
DOI: 10.1039/C8AY01924J
Citation: Anal. Methods, 2018, Accepted Manuscript
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    In situ attenuated total reflection-fourier transform infrared spectroscopy (ATR-FTIR) combined with non-negative matrix factorization for investigating synthesis reaction mechanism of 3-amino-4-aminoximefurazan

    T. Zhang, T. He, C. Yan, X. Gao, J. Ma and H. Li, Anal. Methods, 2018, Accepted Manuscript , DOI: 10.1039/C8AY01924J

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