Abstract
In this article, we introduce and apply a methodology, based on density functional theory and the gauge-including projector augmented wave approach, to explore the effects of packing interactions on solid-state nuclear magnetic resonance (NMR) parameters. A visual map derived from a so-termed "magnetic shielding contribution field" can be made of the contributions to the magnetic shielding of a specific site-partitioning the chemical shift to specific interactions. The relation to the established approaches of examining the molecule to crystal change in the chemical shift and the nuclear independent chemical shift is established. The results are applied to a large sample of 71 molecular crystals and three further specific examples from supermolecular chemistry and pharmaceuticals. This approach extends the NMR crystallography toolkit and provides insight into the development of both cluster based approaches to the predictions of chemical shifts and for empirical predictions of chemical shifts in solids.
Highlights
The magnetic shielding in nuclear magnetic resonance (NMR) experiments gives crucial information about the local structure of an atom of interest
We should look into such calculations to provide information on the origin of the NMR parameters— addressing the questions of why a particular species has a certain chemical shift and what this can tell us about its bonding environment
For a more detailed analysis, we focus on a number of compounds that have been previously examined in the context of significant solid-state effects on NMR chemical shifts
Summary
The magnetic shielding in nuclear magnetic resonance (NMR) experiments gives crucial information about the local structure of an atom of interest. The molecule to crystal change in the chemical shift compares the magnetic shielding calculated for a molecule in the full packed crystal structure to that for the same molecule in an isolated environment. This quantity highlights the contributions to the shielding in the solid state arising from combined effects of intermolecular interactions such as hydrogen bonding and long-range electrostatic effects such as the influence of ring currents in neighbouring molecules.
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