Theoretical Investigation of Oxygen-17 NMR Shielding and Electric Field Gradients in Glutamic Acid Polymorphs
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https://figshare.com/articles/dataset/Theoretical_Investigation_of_Oxygen_17_NMR_Shielding_and_Electric_Field_Gradients_in_Glutamic_Acid_Polymorphs/3375100
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资源简介：
We present an assignment of the experimental 17O NMR shielding parameters for l-glutamic acid·HCl
(Lemaitre, V.; Pike, K. J.; Watts, A.; Anupold, T.; Samoson, A.; Smith, M. E.; Dupree, R. Chem. Phys. Lett.
2003, 371, 91) based on first-principles quantum mechanical calculations. We use density functional theory
and the gauge-including projector-augmented wave method (Pickard, C. J.; Mauri, F. Phys. Rev. B 2001, 63,
245101), which treats the true periodic nature of the crystal structure. We perform further theoretical calculations
on a range of glutamic acid polymorphs and draw general conclusions about the influence of hydrogen bonding
on 17O NMR shielding parameters.
创建时间：
2016-05-12
