Theoretical predictions of the two-dimensional solid-state NMR spectra: a case study of the 13C-1H correlations in metergoline

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389013%3A_____%2F13%3A00397104" target="_blank" >RIV/61389013:_____/13:00397104 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.cplett.2013.09.015" target="_blank" >http://dx.doi.org/10.1016/j.cplett.2013.09.015</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.cplett.2013.09.015" target="_blank" >10.1016/j.cplett.2013.09.015</a>

Result language
angličtina
Original language name
Theoretical predictions of the two-dimensional solid-state NMR spectra: a case study of the 13C-1H correlations in metergoline
Original language description
A new method for the treatment of data from multidimensional solid-state NMR investigations is described. It approximates the theoretical NMR chemical shifts from the chemical shielding values obtained by first-principles calculations and subsequently treats these results to quantify the similarity between predicted and experimental chemical shift correlations. The test case of this approach is performed for the measured and several sets of computed 13C?1H heteronuclear correlations in the polymorphic form I of metergoline, which is relatively large, pharmaceutically active system. The proposed protocol is general, however, and it can be immediately applied to study other compounds and nuclei.
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
CF - Physical chemistry and theoretical 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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