Does the choice of the crystal structure influence the results of the periodic DFT calculations? A case of glycine alpha polymorph GIPAW NMR parameters computations

Journal of Computational Chemistry
Łukasz SzeleszczukMonika Zielińska-Pisklak

Abstract

Glycine is a common amino acid with relatively complex chemistry in solid state. Although several polymorphs (α, β, δ, γ, ε) of crystalline glycine are known, for NMR spectroscopy the most important is a polymorph, which is used as a standard for calibration of spectrometer performance and therefore it is intensively studied by both experimental methods and theoretical computation. The great scientific interest in a glycine results in a large number of crystallographic information files (CIFs) deposited in Cambridge Structural Database (CSD). The aim of this study was to evaluate the influence of the chosen crystal structure of α glycine obtained in different crystallographic experimental conditions (temperature, pressure and source of radiation of α glycine) on the results of periodic DFT calculation. For this purpose the total of 136 GIPAW calculations of α glycine NMR parameters were performed, preceded by the four approaches ("SP", "only H", "full", "full+cell") of structure preparation. The analysis of the results of those computations performed on the representative group of 34 structures obtained at various experimental conditions revealed that though the structures were generally characterized by good accuracy (R < 0.05...Continue Reading

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Citations

Dec 27, 2018·Journal of Computational Chemistry·Łukasz SzeleszczukMonika Zielińska-Pisklak
Jan 4, 2019·Magnetic Resonance in Chemistry : MRC·Marta Marín-LunaFelipe Reviriego
May 7, 2020·Pharmaceutics·Anna Helena MazurekDariusz Maciej Pisklak
Jul 22, 2020·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Martin DračínskýPaul Hodgkinson
Apr 3, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Anna MazurekDariusz Maciej Pisklak
Jul 26, 2019·Journal of Molecular Modeling·Neubi F XavierGlauco Favilla Bauerfeldt

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