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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >H-1 NMR and DFT study of proton exchange in heterogeneous structure of pyridine-N-oxide/HC1/DC1/H2O
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H-1 NMR and DFT study of proton exchange in heterogeneous structure of pyridine-N-oxide/HC1/DC1/H2O

机译：吡啶-N-氧化物/ HC1 / DC1 / H2O异构结构中质子交换的H-1 NMR和DFT研究

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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.
机译：在异相分离后，从乙腈/ H2O中的吡啶-N-氧化物（PyO）... HCl溶液获得的固相中观察到中等狭窄的H-1 NMR信号。将高分辨率的H-1 NMR光谱与晶体PyO ... HCl和PyO ... DCl进行了比较。结论是，固体的H-1 NMR光谱中部分分辨的峰与自旋系统的异质性以及包含PyO，HCl，DC1和水分子的不同移动性H键簇的存在有关。未结合的水或HCl分子的某些部分被捕获在晶体样品的空腔中。 1 H NMR信号的归属基于密度函数理论，计算了在6-311G **基础上最期望的H键结构的质子磁屏蔽张量，其中考虑了极化连续谱模型的溶剂效应。 （C）2004 Elsevier B.V.保留所有权利。

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