Crystal Effects on NMR Chemical Shift Tensors: Electron and Shielding Deformation Densities

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F13%3A00066408" target="_blank" >RIV/00216224:14740/13:00066408 - isvavai.cz</a>
Result on the web
<a href="http://www.smashnmr.org/" target="_blank" >http://www.smashnmr.org/</a>
DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Crystal Effects on NMR Chemical Shift Tensors: Electron and Shielding Deformation Densities
Original language description
The relationship between the NMR observables and the supramolecular structure of any system is not straightforward. In this work we examine the influence of the crystal packing for several purine derivatives on the principal components of the NMR chemical shift tensors (CSTs). We employ density functional calculations to obtain various molecular properties (the ground-state electron density, the magnitudes and orientations of the components of NMR chemical shift tensor, and the spatial distribution of the isotropic magnetic shielding) for the isolated molecules and for the molecules embedded in supramolecular clusters modeling the crystal environment and evaluate their differences. The concept has enabled us to rationalize the effect of the crystal packing on the NMR CSTs in terms of the redistribution of the ground-state electron density induced by intermolecular interactions in the solid state.
Czech name
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Czech description
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Project
<a href="/en/project/GAP206%2F11%2F0550" target="_blank" >GAP206/11/0550: Solid-State NMR Spectroscopy of Organic Molecules, Polymorphs, Solvates, and Complexes</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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