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@proceedings{863737,
author = {Novák, Petr and Sklenář, Vladimír and Fiala, Radovan},
booktitle = {24th NMR Valtice - Central European NMR Meeting},
keywords = {NMR spectroscopy, nucleic acids, structure, chemical shift},
language = {eng},
isbn = {978-80-86441-40-5},
title = {C-13 Chemical Shifts – Structure Relationships In Nucleic Acids},
url = {http://www.chemi.muni.cz/nmr/radek/nmrvaltice/nmrvaltice.htm},
year = {2009}
}
TY - CONF
ID - 863737
AU - Novák, Petr - Sklenář, Vladimír - Fiala, Radovan
PY - 2009
TI - C-13 Chemical Shifts – Structure Relationships In Nucleic Acids
SN - 9788086441405
KW - NMR spectroscopy, nucleic acids, structure, chemical shift
UR - http://www.chemi.muni.cz/nmr/radek/nmrvaltice/nmrvaltice.htm
N2 - We have calculated the chemical shifts of carbon nuclei in nucleic acid bases. The structural dependent part of the 13C chemical shifts was calculated as a sum of the contributions of the ring current shift, magnetic anisotropy (calculated by program NUCHEMICS), and the electric field effect (calculated by program MOLMOL). The calculated contributions were added to the experimental shift values of free mononucleotide triphosphates assumed to be free of the effects of stacking and base-pairing interactions. The resulting chemical shifts were found to be rather sensitive to even slight structural changes. This confirms that 13C shifts are sensitive monitors of structural features, on the other hand, it makes obtaining good agreement with experimental shift values difficult.
ER -
NOVÁK, Petr, Vladimír SKLENÁŘ a Radovan FIALA. C-13 Chemical Shifts – Structure Relationships In Nucleic Acids. In \textit{24th NMR Valtice - Central European NMR Meeting}. 2009. ISBN~978-80-86441-40-5.
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