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Statements

Subject Item
n2:RIV%2F61389013%3A_____%2F12%3A00374890%21RIV12-AV0-61389013
rdf:type
skos:Concept n18:Vysledek
dcterms:description
The benchmark set is proposed, which comprises 126 principal elements of chemical shielding tensors, and the respective isotropic chemical shielding values, of all 42 13C nuclei in crystalline Tyr–D–Ala–Phe and Tyr–Ala–Phe tripeptides with known, but highly dissimilar structures. These data are obtained by both the NMR measurements and the density functional theory in the pseudopotential plane-wave scheme. Using the CASTEP program, several computational strategies are employed, for which the level of agreement between calculations and experiment is established. This set is mainly intended for the validation of methods capable of predicting the 13C NMR parameters in solid-state systems. The benchmark set is proposed, which comprises 126 principal elements of chemical shielding tensors, and the respective isotropic chemical shielding values, of all 42 13C nuclei in crystalline Tyr–D–Ala–Phe and Tyr–Ala–Phe tripeptides with known, but highly dissimilar structures. These data are obtained by both the NMR measurements and the density functional theory in the pseudopotential plane-wave scheme. Using the CASTEP program, several computational strategies are employed, for which the level of agreement between calculations and experiment is established. This set is mainly intended for the validation of methods capable of predicting the 13C NMR parameters in solid-state systems.
dcterms:title
Benchmarks for the 13C NMR chemical shielding tensors in peptides in the solid state Benchmarks for the 13C NMR chemical shielding tensors in peptides in the solid state
skos:prefLabel
Benchmarks for the 13C NMR chemical shielding tensors in peptides in the solid state Benchmarks for the 13C NMR chemical shielding tensors in peptides in the solid state
skos:notation
RIV/61389013:_____/12:00374890!RIV12-AV0-61389013
n18:predkladatel
n19:ico%3A61389013
n4:aktivita
n5:Z n5:P
n4:aktivity
P(2B08021), Z(AV0Z40500505)
n4:cisloPeriodika
-
n4:dodaniDat
n6:2012
n4:domaciTvurceVysledku
n14:7106831
n4:druhVysledku
n7:J
n4:duvernostUdaju
n15:S
n4:entitaPredkladatele
n12:predkladatel
n4:idSjednocenehoVysledku
124700
n4:idVysledku
RIV/61389013:_____/12:00374890
n4:jazykVysledku
n10:eng
n4:klicovaSlova
NMR; CST; DFT
n4:klicoveSlovo
n8:CST n8:DFT n8:NMR
n4:kodStatuVydavatele
NL - Nizozemsko
n4:kontrolniKodProRIV
[71D11A916F3F]
n4:nazevZdroje
Chemical Physics Letters
n4:obor
n20:CB
n4:pocetDomacichTvurcuVysledku
1
n4:pocetTvurcuVysledku
3
n4:projekt
n16:2B08021
n4:rokUplatneniVysledku
n6:2012
n4:svazekPeriodika
527
n4:tvurceVysledku
Pawlak, T. Czernek, Jiří Potrzebowski, M. J.
n4:wos
000300614300007
n4:zamer
n11:AV0Z40500505
s:issn
0009-2614
s:numberOfPages
5
n17:doi
10.1016/j.cplett.2012.01.013