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

Kód výsledku v 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>

Výsledek na webu

<a href="http://www.smashnmr.org/" target="_blank" >http://www.smashnmr.org/</a>

DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

O - Ostatní výsledky

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/GAP206%2F11%2F0550" target="_blank" >GAP206/11/0550: NMR spektroskopie pevného stavu organických molekul, polymorfů, solvátů a komplexů</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2013

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů