NDLI: 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

Content Provider	Springer Nature Link
Author	Li, Hua Ma, Junxiu Yang, Xiaofeng Yan, Chunhua Gao, Xinyu Qi, Juan Zhang, Tianlong Gao, Jun
Copyright Year	2017
Abstract	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).
Starting Page	915
Ending Page	923
Page Count	9
File Format	PDF
ISSN	1735207X
Journal	Journal of the Iranian Chemical Society
Volume Number	14
Issue Number	4
e-ISSN	17352428
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2017-01-12
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Process analytical technology (PAT) Mutual information least dependent component analysis (MILCA) Analytical Chemistry Physical Chemistry ATR-IR Biochemistry Inorganic Chemistry Chemical synthesis mechanism 3,5-diamino-1,2,4-triazole (DAT) Organic Chemistry
Content Type	Text
Resource Type	Article
Subject	Chemistry

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