Interpretation of Crystal Effects on NMR Chemical Shift Tensors: Electron and Shielding Deformation Densities
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F13%3A00065973" target="_blank" >RIV/00216224:14740/13:00065973 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/jp310967b" target="_blank" >http://dx.doi.org/10.1021/jp310967b</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jp310967b" target="_blank" >10.1021/jp310967b</a>
Alternative languages
Result language
angličtina
Original language name
Interpretation of 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 three purine derivatives (hypoxanthine, theobromine, and 6-(2-methoxy)benzylaminopurine) 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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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
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)
Others
Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
The Journal of Physical Chemistry A
ISSN
1089-5639
e-ISSN
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Volume of the periodical
117
Issue of the periodical within the volume
2
Country of publishing house
US - UNITED STATES
Number of pages
7
Pages from-to
497-503
UT code for WoS article
000313920200026
EID of the result in the Scopus database
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