Publication details

C-13 Chemical Shifts – Structure Relationships In Nucleic Acids


NOVÁK Petr SKLENÁŘ Vladimír FIALA Radovan

Year of publication 2009
Type Conference abstract
MU Faculty or unit

Faculty of Science

Description 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.
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