کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10557870 | 968932 | 2005 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
1H NMR and DFT study of proton exchange in heterogeneous structures of pyridine-N-oxide/HCl/DCl/H2O
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
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چکیده انگلیسی
Moderately narrow 1H NMR signals were observed in the solid-phase obtained from pyridine-N-oxide (PyO)â¦HCl solutions in acetonitrile/H2O after heterogeneous phase separation. High-resolution 1H NMR spectra are compared with those of crystalline PyOâ¦HCl and PyOâ¦DCl. It is concluded that partially resolved peaks in 1H 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 1H 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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 61, Issue 5, March 2005, Pages 835-839
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 61, Issue 5, March 2005, Pages 835-839
نویسندگان
Vytautas Balevicius, Kestutis Aidas, Jelena Tamuliene, Hartmut Fuess,