کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5376289 | 1504318 | 2007 | 15 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Inelastic neutron scattering and DFT study of 2-amino-3-hydroxymethyl-1,3-propane diol (TRIS)
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
We report an inelastic neutron scattering (INS) study of 2-amino-3-hydroxymethyl-1,3-propane diol (TRIS). The assignment of the experimental vibrational spectra measured using several incident neutrons' energies on HRMECS spectrometer has been made by means of DFT calculations. To simulate crystal environment both molecular cluster and solid state models were used. The study has been completed by an alternative approach, molecular dynamics (MD) calculations, done at the same level of the DFT theory. The INS spectra calculated with the solid state models (normal mode analysis, and MD) gave a better fit of the experiment than the cluster model. On the other hand, the peaks between 650 and 850Â cmâ1 in the experimental INS spectra assigned to OH torsional modes were reproduced better by the cluster calculations. The nature of the stretching frequency of unusually long O-H bond (1.012Â Ã
) was interpreted by means of MD calculations. The interpretation of the spectrum below 100Â cmâ1 was based on Fourier transform of the velocity autocorrelation function of centre of mass of a molecule of TRIS.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 340, Issues 1â3, 9 November 2007, Pages 245-259
Journal: Chemical Physics - Volume 340, Issues 1â3, 9 November 2007, Pages 245-259
نویسندگان
Mariana SládkoviÄová, ĽubomÃr SmrÄok, Pavel Mach, Daniel Tunega, Alexander I. Kolesnikov,