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Ring‐current effects in the nmr of nucleic acids: A graphical approach
Author(s) -
GiessnerPrettre Claude,
Pullman Bernard,
Borer Philip N.,
Kan LouSing,
Ts'O Paul O. P.
Publication year - 1976
Publication title -
biopolymers
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.556
H-Index - 125
eISSN - 1097-0282
pISSN - 0006-3525
DOI - 10.1002/bip.1976.360151114
Subject(s) - chemistry , nucleic acid , anisotropy , ring current , diamagnetism , ring (chemistry) , chemical shift , nuclear magnetic resonance , polarization (electrochemistry) , electric field , nuclear magnetic resonance spectroscopy , magnetic field , molecular physics , computational chemistry , chemical physics , stereochemistry , physics , organic chemistry , quantum mechanics , earth's magnetic field , biochemistry
The spatial dependence of the ring‐current magnetic anisotropy of nucleic acid bases is presented in a series of graphs in cylindrical coordinates. The curves may be used to calculate the ring‐current shift at a point in a cylinder of radius 10Å extending 8 Å above and below each ring of the base. These distance effects are found to influence considerably the predicted chemical shifts of nucleic acid protons, particularly in RNA duplexes. The contribution of polarization (electric field) effects and the diamagnetic anisotropy of individual atoms (local Δ χ ) are briefly discussed.