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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F11%3A00369914%21RIV12-AV0-61388963
rdf:type
n5:Vysledek skos:Concept
dcterms:description
The present work aims to analyze the effects of substituents on the electron distribution in the purine core as reflected by NMR chemical shifts. We collected a comprehensive set of experimental NMR data for a variety of 6-substituted purines and determined the molecular and crystal structures of three derivatives by X-ray diffraction. The density-functional methods have been employed to enable understanding of the substituent-induced changes in the NMR chemical shifts of the atoms in the purine skeleton. Analyses of the nuclear shielding using localized molecular orbitals (LMOs) were used to break down the values of the isotropic 13C and 15N NMR chemical shifts and the chemical shift tensors into the contributions of the individual LMOs. The experimental and calculated trends in the chemical shift of the N-3 atom correlate nicely with the Hammett constants and the calculated natural charges on N-3, whereas the contributions of the LMOs to the N-1 and C-6 chemical shifts are found to be more complex. The present work aims to analyze the effects of substituents on the electron distribution in the purine core as reflected by NMR chemical shifts. We collected a comprehensive set of experimental NMR data for a variety of 6-substituted purines and determined the molecular and crystal structures of three derivatives by X-ray diffraction. The density-functional methods have been employed to enable understanding of the substituent-induced changes in the NMR chemical shifts of the atoms in the purine skeleton. Analyses of the nuclear shielding using localized molecular orbitals (LMOs) were used to break down the values of the isotropic 13C and 15N NMR chemical shifts and the chemical shift tensors into the contributions of the individual LMOs. The experimental and calculated trends in the chemical shift of the N-3 atom correlate nicely with the Hammett constants and the calculated natural charges on N-3, whereas the contributions of the LMOs to the N-1 and C-6 chemical shifts are found to be more complex.
dcterms:title
Interpretation of substituent effects on 13C and 15N NMR chemical shifts in 6-substituted purines Interpretation of substituent effects on 13C and 15N NMR chemical shifts in 6-substituted purines
skos:prefLabel
Interpretation of substituent effects on 13C and 15N NMR chemical shifts in 6-substituted purines Interpretation of substituent effects on 13C and 15N NMR chemical shifts in 6-substituted purines
skos:notation
RIV/61388963:_____/11:00369914!RIV12-AV0-61388963
n5:predkladatel
n15:ico%3A61388963
n3:aktivita
n13:Z n13:P
n3:aktivity
P(ED1.1.00/02.0068), P(GA203/09/2037), P(LC06030), Z(AV0Z40550506), Z(MSM0021622410), Z(MSM0021622413)
n3:cisloPeriodika
35
n3:dodaniDat
n12:2012
n3:domaciTvurceVysledku
n9:3517195 n9:6659160 n9:7215215
n3:druhVysledku
n18:J
n3:duvernostUdaju
n11:S
n3:entitaPredkladatele
n17:predkladatel
n3:idSjednocenehoVysledku
205512
n3:idVysledku
RIV/61388963:_____/11:00369914
n3:jazykVysledku
n19:eng
n3:klicovaSlova
purine; nuclear magnetic shielding; localized molecular orbitals; conformational dependence
n3:klicoveSlovo
n4:localized%20molecular%20orbitals n4:conformational%20dependence n4:nuclear%20magnetic%20shielding n4:purine
n3:kodStatuVydavatele
GB - Spojené království Velké Británie a Severního Irska
n3:kontrolniKodProRIV
[9362C72DEEF9]
n3:nazevZdroje
Physical Chemistry Chemical Physics
n3:obor
n20:CC
n3:pocetDomacichTvurcuVysledku
3
n3:pocetTvurcuVysledku
7
n3:projekt
n7:GA203%2F09%2F2037 n7:ED1.1.00%2F02.0068 n7:LC06030
n3:rokUplatneniVysledku
n12:2011
n3:svazekPeriodika
13
n3:tvurceVysledku
Straka, Michal Marek, J. Standara, Stanislav Bouzková, K. Marek, R. Zacharová, Z. Hocek, Michal
n3:wos
000294167700016
n3:zamer
n8:MSM0021622410 n8:AV0Z40550506 n8:MSM0021622413
s:issn
1463-9076
s:numberOfPages
11
n14:doi
10.1039/c1cp20680j