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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F10%3A00348924%21RIV11-AV0-61388963
rdf:type
skos:Concept n17:Vysledek
dcterms:description
In this study, long_range 1H_13C and 1H_15N coupling constants for N_alkyl derivatives related to four tautomers of adenine are investigated in DMSO and DMF solutions. To investigate the structural dependence of the coupling constants and to understand how polarization propagates in the system, Fermi contact (FC) terms were calculated for the individual isomers and analyzed by using density functional theory (DFT), and the coupling pathways were visualized using real_space functions. The coupling electron deformation densities (CDD) of several 1H_X (X = 13C, 15N) pairs are evaluated and compared. In order to analyze the CDD in more detail, a new approach to break down the CDD into contributions from Boys or Pipek_Mezey localized molecular orbitals (LMOs) has been developed. A similar approach has been applied to split the value of the FC contribution to the J coupling into the LMO contributions. In this study, long_range 1H_13C and 1H_15N coupling constants for N_alkyl derivatives related to four tautomers of adenine are investigated in DMSO and DMF solutions. To investigate the structural dependence of the coupling constants and to understand how polarization propagates in the system, Fermi contact (FC) terms were calculated for the individual isomers and analyzed by using density functional theory (DFT), and the coupling pathways were visualized using real_space functions. The coupling electron deformation densities (CDD) of several 1H_X (X = 13C, 15N) pairs are evaluated and compared. In order to analyze the CDD in more detail, a new approach to break down the CDD into contributions from Boys or Pipek_Mezey localized molecular orbitals (LMOs) has been developed. A similar approach has been applied to split the value of the FC contribution to the J coupling into the LMO contributions.
dcterms:title
Interpretation of Indirect Nuclear Spin-Spin Couplings in Isomers of Adenine: Novel Approach to Analyze Coupling Electron Deformation Density Using Localized Molecular Orbitals Interpretation of Indirect Nuclear Spin-Spin Couplings in Isomers of Adenine: Novel Approach to Analyze Coupling Electron Deformation Density Using Localized Molecular Orbitals
skos:prefLabel
Interpretation of Indirect Nuclear Spin-Spin Couplings in Isomers of Adenine: Novel Approach to Analyze Coupling Electron Deformation Density Using Localized Molecular Orbitals Interpretation of Indirect Nuclear Spin-Spin Couplings in Isomers of Adenine: Novel Approach to Analyze Coupling Electron Deformation Density Using Localized Molecular Orbitals
skos:notation
RIV/61388963:_____/10:00348924!RIV11-AV0-61388963
n3:aktivita
n8:Z n8:S n8:P
n3:aktivity
P(LC06030), S, Z(AV0Z40550506), Z(MSM0021622413)
n3:cisloPeriodika
24
n3:dodaniDat
n4:2011
n3:domaciTvurceVysledku
n11:6659160
n3:druhVysledku
n12:J
n3:duvernostUdaju
n10:S
n3:entitaPredkladatele
n18:predkladatel
n3:idSjednocenehoVysledku
264628
n3:idVysledku
RIV/61388963:_____/10:00348924
n3:jazykVysledku
n14:eng
n3:klicovaSlova
coupling constant
n3:klicoveSlovo
n15:coupling%20constant
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[D93E219ACEFB]
n3:nazevZdroje
Journal of Physical Chemistry A
n3:obor
n5:CF
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
8
n3:projekt
n16:LC06030
n3:rokUplatneniVysledku
n4:2010
n3:svazekPeriodika
114
n3:tvurceVysledku
Křístková, A. Marek, R. Hocek, Michal Toušek, J. Malkin, V. G. Malkina, O. L. Maliňáková, K. Marek, J.
n3:wos
000278805700016
n3:zamer
n9:MSM0021622413 n9:AV0Z40550506
s:issn
1089-5639
s:numberOfPages
12