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Statements

Subject Item
n2:RIV%2F61389013%3A_____%2F13%3A00388048%21RIV13-AV0-61389013
rdf:type
skos:Concept n12:Vysledek
dcterms:description
The 13C and 15N CPMAS SSNMR measurements were accompanied by the proper theoretical description of the solid-phase environment, as provided by the density functional theory in the pseudopotential plane-wave scheme, and employed in refining the atomic coordinates of the crystal structures of thiamine chloride hydrochloride and of its monohydrate. Thus, using the DFT functionals PBE, PW91 and RPBE, the SSNMR-consistent solid-phase structures of these compounds are derived from the geometrical optimization, which is followed by an assessment of the fits of the GIPAW-predicted values of the chemical shielding parameters to their experimental counterparts. The 13C and 15N CPMAS SSNMR measurements were accompanied by the proper theoretical description of the solid-phase environment, as provided by the density functional theory in the pseudopotential plane-wave scheme, and employed in refining the atomic coordinates of the crystal structures of thiamine chloride hydrochloride and of its monohydrate. Thus, using the DFT functionals PBE, PW91 and RPBE, the SSNMR-consistent solid-phase structures of these compounds are derived from the geometrical optimization, which is followed by an assessment of the fits of the GIPAW-predicted values of the chemical shielding parameters to their experimental counterparts.
dcterms:title
The comparison of approaches to the solid-state NMR-based structural refinement of vitamin B1 hydrochloride and of its monohydrate The comparison of approaches to the solid-state NMR-based structural refinement of vitamin B1 hydrochloride and of its monohydrate
skos:prefLabel
The comparison of approaches to the solid-state NMR-based structural refinement of vitamin B1 hydrochloride and of its monohydrate The comparison of approaches to the solid-state NMR-based structural refinement of vitamin B1 hydrochloride and of its monohydrate
skos:notation
RIV/61389013:_____/13:00388048!RIV13-AV0-61389013
n12:predkladatel
n13:ico%3A61389013
n3:aktivita
n18:I
n3:aktivity
I
n3:cisloPeriodika
3 January
n3:dodaniDat
n10:2013
n3:domaciTvurceVysledku
n16:7106831 n16:2613549
n3:druhVysledku
n5:J
n3:duvernostUdaju
n17:S
n3:entitaPredkladatele
n7:predkladatel
n3:idSjednocenehoVysledku
66145
n3:idVysledku
RIV/61389013:_____/13:00388048
n3:jazykVysledku
n9:eng
n3:klicovaSlova
NMR; X-ray; GIPAW
n3:klicoveSlovo
n6:GIPAW n6:X-ray n6:NMR
n3:kodStatuVydavatele
NL - Nizozemsko
n3:kontrolniKodProRIV
[C4E94F7C3EDF]
n3:nazevZdroje
Chemical Physics Letters
n3:obor
n14:CD
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
4
n3:rokUplatneniVysledku
n10:2013
n3:svazekPeriodika
555
n3:tvurceVysledku
Potrzebowski, M. J. Pawlak, T. Brus, Jiří Czernek, Jiří
n3:wos
000313012200025
s:issn
0009-2614
s:numberOfPages
6
n11:doi
10.1016/j.cplett.2012.11.002