Density Functional Theory Modeling and Calculation of NMR Parameters: An ab Initio Study of the Polymorphs of Bulk Glycine

Abstract : The three forms of glycine in the solid state, α, β, and γ are described and modeled by means of generalized-gradient approxn. (GGA) ab initio calcns. In particular, the location of the protons in each structure is studied. The vibrational frequencies and the NMR chem. shifts of 1H, 13C, and 15N in the three polymorphs are calcd. and compared to exptl. data (IR and Raman, solid-state magic angle spinning NMR, resp.). 13C chem. shift differences on the order of 1 ppm, which constitute the most accurate way to discriminate between the three structures when x-ray diffraction is not available, can be satisfactorily predicted. [on SciFinder(R)]
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Submitted on : Wednesday, June 29, 2011 - 4:14:29 PM
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Lorenzo Stievano, Frederik Tielens, Irene Lopes, Nicolas Folliet, Christel Gervais, et al.. Density Functional Theory Modeling and Calculation of NMR Parameters: An ab Initio Study of the Polymorphs of Bulk Glycine. Crystal Growth and Design, American Chemical Society, 2010, 10 (8), pp.3657-3667. ⟨10.1021/cg100525h⟩. ⟨hal-00604801⟩

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