1H NMR and DFT study of proton exchange in heterogeneous structure of pyridine-N-oxide/HC1/DC1/H2O

被引:11
作者
Balevicius, V
Aidas, K
Tamuliene, J
Fuess, H
机构
[1] Vilnius Univ, Fac Phys, LT-10222 Vilnius, Lithuania
[2] Slovenian NMR Ctr, SI-1000 Ljubljana, Slovenia
[3] Vilnius Univ, Inst Theoret Phys & Astron, LT-01108 Vilnius, Lithuania
[4] Univ Technol Darmstadt, Inst Mat Sci, D-64287 Darmstadt, Germany
关键词
NMR spectroscopy; density functional theory; phase separation; hydrogen bonding;
D O I
10.1016/j.saa.2004.06.007
中图分类号
O433 [光谱学];
学科分类号
0703 ; 070302 ;
摘要
Moderately narrow H-1 NMR signals were observed in the solid-phase obtained from pyridine-N-oxide (PyO)... HCl solutions in acetonitrile/H2O after heterogeneous phase separation. High-resolution H-1 NMR spectra are compared with those of crystalline PyO...HCl and PyO...DCl. It is concluded that partially resolved peaks in H-1 NMR spectra of solids are related with heterogeneity of the spin system and the presence of different mobile H-bond clusters containing PyO, HCl, DCl and water molecules. Some part of non-bonded water or HCl molecules is captured in the cavities of crystalline samples. The attribution of the 1 H NMR signals was based on the density functional theory calculation of proton magnetic screening tensor of the most expected H-bond structures in the 6-311G** basis taking into account the solvent effect by the polarized continuum model. (C) 2004 Elsevier B.V. All rights reserved.
引用
收藏
页码:835 / 839
页数:5
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