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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F12%3A00375520%21RIV12-AV0-61388963
rdf:type
n11:Vysledek skos:Concept
dcterms: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 of hydrogen 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 present in the crystal lattices could, be easily distinguished in the solid-state NMR spectra. Moreover, the experimental differences in the C-13 chemical shifts corresponding to nuclei in different polymorphs or in geometrically different molecules were nicely reproduced with the GIPAW calculations. 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 of hydrogen 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 present in the crystal lattices could, be easily distinguished in the solid-state NMR spectra. Moreover, the experimental differences in the C-13 chemical shifts corresponding to nuclei in different polymorphs or in geometrically different molecules were nicely reproduced with the GIPAW calculations.
dcterms:title
Solution and Solid-State Effects on NMR Chemical Shifts in Sesquiterpene Lactones: NMR, X-ray, and Theoretical Methods Solution and Solid-State Effects on NMR Chemical Shifts in Sesquiterpene Lactones: NMR, X-ray, and Theoretical Methods
skos:prefLabel
Solution and Solid-State Effects on NMR Chemical Shifts in Sesquiterpene Lactones: NMR, X-ray, and Theoretical Methods Solution and Solid-State Effects on NMR Chemical Shifts in Sesquiterpene Lactones: NMR, X-ray, and Theoretical Methods
skos:notation
RIV/61388963:_____/12:00375520!RIV12-AV0-61388963
n11:predkladatel
n12:ico%3A61388963
n4:aktivita
n16:P n16:Z
n4:aktivity
P(GA203/09/1919), P(KJB400550903), Z(AV0Z40550506)
n4:cisloPeriodika
1
n4:dodaniDat
n15:2012
n4:domaciTvurceVysledku
n14:6236219 n14:1570889
n4:druhVysledku
n17:J
n4:duvernostUdaju
n19:S
n4:entitaPredkladatele
n9:predkladatel
n4:idSjednocenehoVysledku
169134
n4:idVysledku
RIV/61388963:_____/12:00375520
n4:jazykVysledku
n10:eng
n4:klicovaSlova
crystal-structures spectroscopy; crystallography; quantum; pseudopotentials
n4:klicoveSlovo
n5:crystal-structures%20spectroscopy n5:pseudopotentials n5:crystallography n5:quantum
n4:kodStatuVydavatele
US - Spojené státy americké
n4:kontrolniKodProRIV
[EF0CC99719B2]
n4:nazevZdroje
Journal of Physical Chemistry A
n4:obor
n20:CF
n4:pocetDomacichTvurcuVysledku
2
n4:pocetTvurcuVysledku
4
n4:projekt
n7:GA203%2F09%2F1919 n7:KJB400550903
n4:rokUplatneniVysledku
n15:2012
n4:svazekPeriodika
116
n4:tvurceVysledku
Buděšínský, Miloš Dračínský, Martin Warzajtis, B. Rychlewska, U.
n4:wos
000298978000072
n4:zamer
n6:AV0Z40550506
s:issn
1089-5639
s:numberOfPages
9
n18:doi
10.1021/jp209408b