文献类型：期刊文献

英文题名：Terahertz spectroscopic investigation of gallic acid and its monohydrate

作者：Zhang, Bo[1,2,3];Li, Shaoping[1];Wang, Chenyang[2,3];Zou, Tao[1,2,3];Pan, Tingting[1,2,3];Zhang, Jianbing[2,3];Xu, Zhou[1];Ren, Guanhua[2,3];Zhao, Hongwei[2,3]

机构：[1]East China Univ Sci & Technol, Sch Chem Engn, Shanghai 200237, Peoples R China;[2]Chinese Acad Sci, Shanghai Inst Appl Phys, Div Interfacial Water, Shanghai 201800, Peoples R China;[3]Chinese Acad Sci, Shanghai Inst Appl Phys, Key Lab Interfacial Phys & Technol, Shanghai 201800, Peoples R China

年份：2018

卷号：190

起止页码：40

外文期刊名：SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

收录：;EI(收录号：20173704151756);WOS:【SCI-EXPANDED(收录号:WOS:000415912500006)】；

基金：This work was supported by the Main Direction Program of Knowledge Innovation and Open Project Program of Key Laboratory of Interfacial Physics and Technology, Chinese Academy of Sciences, China [No. 61675151]; and National Science Foundation [No. 11604359].

语种：英文

外文关键词：Gallic acid; Monohydrate; Terahertz absorption spectrum; Dehydration; Low-frequency vibration

摘要：The low-frequency spectra of gallic acid (GA) and its monohydrate were investigated by terahertz time-domain spectroscopy (THz-TDS) in the range of 0.5 to 4.5 THz. The dehydration process of GA monohydrate was monitored on-line. The kinetic mechanism of the dehydration process was analyzed depending on the THz spectral change at different temperatures. The results indicate that the diffusion of water molecule dominates the speed of the entire dehydration process. Solid-state density functional theory (DFT) calculations of the vibrational modes of both GA and its monohydrate were performed based on their crystalline structures for better interpreting the experimental THz spectra. The results demonstrate that the characterized features of GA mainly originate from the collective vibrations of molecules. And the interactions between GA and water molecules are responsible for THz fingerprint of GA monohydrate. Multi-techniques including differential scanning calorimetry and thermogravimetry (DSC-TG) and powder X-ray diffraction (PXRD) were also carried out to further investigate GA and its monohydrate. (C) 2017 Elsevier B.V. All rights reserved.