A molecular dynamics study of the effects of fast molecular motions on solid-state NMR parameters
作者： Martin Dračínský , Paul Hodgkinson
DOI: 10.1039/C3CE40612A
关键词:
摘要: The influence of fast molecular motions on NMR parameters in organic solids is explored a set amino acids and nucleic acid bases. A combination DFT dynamics calculations shielding electric field gradient (EFG) tensors reveals the impact vibrational isotropic chemical shifts, shift anisotropies (CSAs) quadrupolar interactions. We demonstrate that motion has significant effect average structures, neglecting effects crystal structures derived by diffraction methods may lead to errors calculated shifts. Re-orientation reduces magnitudes anisotropies, inclusion can significantly improve agreement between couplings experimental values.
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