Solution and Solid-State Effects on NMR Chemical Shifts in Sesquiterpene Lactones: NMR, X-ray, and Theoretical Methods

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F12%3A00375520" target="_blank" >RIV/61388963:_____/12:00375520 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/jp209408b" target="_blank" >http://dx.doi.org/10.1021/jp209408b</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jp209408b" target="_blank" >10.1021/jp209408b</a>

Result language
angličtina
Original language name
Solution and Solid-State Effects on NMR Chemical Shifts in Sesquiterpene Lactones: NMR, X-ray, and Theoretical Methods
Original language description
Selected guaianolide type sesquiterpene lactones were studied combining solution and solid-state NMR spectroscopy with theoretical calculations of the chemical shifts in both environments and with the X-ray data. The experimental H-1 and C-13 chemical shifts in solution were successfully reproduced by theoretical calculations (with the GIAO method and DFT B3LYP 6-31++G**) after geometry optimization (DFT B3LYP 6-31 G**) in vacuum. The GIPAW method was used for calculations of solid-state C-13 chemical shifts. The studied cases involved two polymorphs of helenalin, two pseudopolymorphs of 6 alpha-hydroxydihydro-aromaticin and two cases of multiple asymmetric units in crystals: one in which the symmetry independent molecules were connected by a series ofhydrogen bonds (geigerinin) and the other in which the symmetry independent molecules, deprived of any specific intermolecular interactions, differed in the conformation of the side chain (badkhysin). Geometrically different molecules pr
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
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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