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

被引：17

作者：

Bagno, Alessandro ^{[1
]}

Rastrelli, Federico ^{[1
]}

Saielli, Giacomo ^{[2
]}

机构：

[1] Univ Padua, Dipartimento Sci Chim, I-35131 Padua, Italy

[2] CNR, Ist Tecnol Membrane, Sez Padova, I-35131 Padua, Italy

来源：

MAGNETIC RESONANCE IN CHEMISTRY | 2008年 / 46卷 / 06期

关键词：

NMR; H-1; C-13; P-31; nucleotides; density functional calculations;

D O I：

10.1002/mrc.2204

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We present an experimental and quantum chemical NMR study of the mononucleotide cyclic uridine monophosphate in water. Spectral parameters (H-1 and C-13 chemical shifts and H-1-H-1, C-13-H-1, P-31-C-13 and P-31-H-1 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 H-1 and C-13 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 (C) 2008 John Wiley & Sons, Ltd.

引用

页码：518 / 524

页数：7

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