A molecular dynamics study of the effects of fast molecular motions on solid-state NMR parameters

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F13%3A00398904" target="_blank" >RIV/61388963:_____/13:00398904 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1039/c3ce40612a" target="_blank" >http://dx.doi.org/10.1039/c3ce40612a</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c3ce40612a" target="_blank" >10.1039/c3ce40612a</a>

Result language
angličtina
Original language name
A molecular dynamics study of the effects of fast molecular motions on solid-state NMR parameters
Original language description
The influence of fast molecular motions on NMR parameters in molecular organic solids is explored on a set of amino acids and nucleic acid bases. A combination of DFT molecular dynamics and calculations of shielding and electric field gradient (EFG) tensors reveals the impact of vibrational motions on isotropic chemical shifts, chemical shift anisotropies (CSAs) and quadrupolar interactions. We demonstrate that molecular motion has a significant effect on average molecular structures, and that neglecting the effects of motion on crystal structures derived by diffraction methods may lead to significant errors of calculated isotropic chemical shifts. Re-orientation of the NMR tensors by molecular motion reduces the magnitudes of the NMR anisotropies, andinclusion of molecular dynamics can significantly improve the agreement between calculated quadrupolar couplings and experimental values.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CC - Organic chemistry
OECD FORD branch
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Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

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

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