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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2013

Kód důvěrnosti údajů

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

Název periodika

Chemical Physics Letters

ISSN

0009-2614

e-ISSN

—

Svazek periodika

586

Číslo periodika v rámci svazku

24 October

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

5

Strana od-do

56-60

Kód UT WoS článku

000325748900010

EID výsledku v databázi Scopus

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