Abstract
The 31P chemical shifts of phosphate diester monoanions are correlated with the phosphorus total electron densities calculated by the CNDO/2 molecular orbital method. The large downfield chemical shift of cyclic five-membered ring phosphate diesters is associated with both a decrease in the O-P-O bond angle and an eclipsing of the phosphate ester bonds. The upfield shift of cyclic six-membered ring diesters is associated with a torsional angle effect only. A chemical shift-torsional angle contour map has been created and shown to explain 31P chemical shifts in oligo- and polynucleic acids.
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