Journal
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Volume 178, Issue -, Pages 19-23Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2017.01.050
Keywords
L-Phenylalanine; Monohydrate; Terahertz absorption spectrum; Low-frequency vibration; DFT
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Funding
- Main Direction Program of Knowledge Innovation
- Key Laboratory of Interfacial Physics and Technology, Chinese Academy of Sciences, China
- National Science Foundation [10574134, 61675151]
- National Basic Research Program of China [2014CB339806]
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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.
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