کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1411347 | 1501856 | 2009 | 7 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: The low-temperature X-ray structure, Raman and inelastic neutron scattering vibrational spectroscopic investigation of the non-centrosymmetric amino acid salt glycine lithium sulfate The low-temperature X-ray structure, Raman and inelastic neutron scattering vibrational spectroscopic investigation of the non-centrosymmetric amino acid salt glycine lithium sulfate](/preview/png/1411347.png)
The structure of the amino acid salt glycine lithium sulfate (GLS) is determined by X-ray diffraction at 90 K and reveals no significant deviations from the previously reported room temperature structure. The vibrational spectrum of GLS is measured at 78 and 298 K by Raman spectroscopy and at 25 K by incoherent inelastic neutron scattering (INS) spectroscopy. There is no evidence of a phase transition in the Raman spectra between 78 and 298 K. Solid-state density functional theory (DFT) is used to simulate the INS spectrum of GLS and to perform a complete normal mode analysis. Discrepancy between simulation and experiment, namely the anharmonic torsional motion of the –NH3+ functional group at approximately 370 cm−1, is discussed in detail.
Journal: Journal of Molecular Structure - Volume 934, Issues 1–3, 30 September 2009, Pages 138–144