文献类型：期刊文献

英文题名：Terahertz spectra of L-phenylalanine and its monohydrate

作者：Pan, Tingting[1,2,3];Li, Shaoping[1];Zou, Tao[1,2,3];Yu, Zheng[2,3];Zhang, Bo[1,2,3];Wang, Chenyang[2,3];Zhang, Jianbing[2,3];He, Mingxia[4];Zhao, Hongwei[2,3]

机构：[1]East China Univ Sci & Technol, Sch Chem Engn, Shanghai 200237, Peoples R China;[2]Chinese Acad Sci, Div Interfacial Water, Shanghai 201800, Peoples R China;[3]Chinese Acad Sci, Key Lab Interfacial Phys & Technol, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China;[4]Tianjin Univ, State Key Lab Precis Measuring Technol & Instrume, Sch Precis Instrument & Optoelect Engn, Tianjin 300072, Peoples R China

年份：2017

卷号：178

起止页码：19

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

收录：;EI(收录号：20170503312226);WOS:【SCI-EXPANDED(收录号:WOS:000397370000004)】；

基金：This work was supported by the Main Direction Program of Knowledge Innovation; Open Project Program of Key Laboratory of Interfacial Physics and Technology, Chinese Academy of Sciences, China; and the National Science Foundation [No. 10574134, 61675151], National Basic Research Program of China [No. 2014CB339806].

语种：英文

外文关键词：L-Phenylalanine; Monohydrate; Terahertz absorption spectrum; Low-frequency vibration; DFT

摘要：The low-frequency vibrational property of L-phenylalanine (L-Phe) and L-phenylalanine monohydrate (L-Phe center dot H2O) has been investigated by terahertz time-domain spectroscopy (THz-TDS) at room and low temperature ranging from 0.5 to 4.5 THz. Distinctive THz absorption spectra of the two compounds were observed. Density functional theory (DFT) calculations based on the crystal structures have been performed to simulate the vibrational modes of L-Phe and L-Phe center dot H2O and the results agree well with the experimental observations. The study indicates that the characterized features of L-Phe mainly originate from the collective vibration of molecules. And the characterized features of L-Phe center dot H2O mainly come from hydrogen bond interactions between L-Phe and water molecules. L-Phe and L-Phe center dot H2O were also verified by differential scanning calorimetry and thermogravimetry (DSC-TG) and powder X-ray diffraction (PXRD) examinations. (C) 2017 Published by Elsevier B.V.