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Predicting the NMR spectra of nucleotides by DFT calculations: cyclic uridine monophosphate

✍ Scribed by Alessandro Bagno; Federico Rastrelli; Giacomo Saielli

Publisher
John Wiley and Sons
Year
2008
Tongue
English
Weight
382 KB
Volume
46
Category
Article
ISSN
0749-1581

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✦ Synopsis

Abstract

We present an experimental and quantum chemical NMR study of the mononucleotide cyclic uridine monophosphate in water. Spectral parameters (^1^H and ^13^C chemical shifts and ^1^H^1^H, ^13^C^1^H, ^31^P^13^C and ^31^P^1^H spin‐spin coupling constants) have been carefully obtained experimentally and calculated using DFT methods including the solvent effect and the conformational flexibility of the solute. This study confirms that the ^1^H and ^13^C spectra of polar, flexible molecules in aqueous solution can be predicted with a high level of accuracy, comparable to that obtained for less complex systems. Copyright © 2008 John Wiley & Sons, Ltd.

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