Solvation State of Nicotinamide in Binary Solvents by 13C NMR Probing at Different Temperatures

被引：0
|
作者：
V. V. Aleksandriiskii
G. A. Gamov
S. V. Dushina
V. A. Sharnin
M. N. Zavalishin
机构：
[1] Ivanovo State University of Chemistry and Technology,Research Institute of Thermodynamics and Kinetics of Chemical Processes
[2] Russian Academy of Science,Institute of Solution Chemistry
来源：
Applied Magnetic Resonance | 2016年 / 47卷
关键词：
Chemical Shift; Nicotinamide; Pyridine Ring; Solvation State; Heterocyclic Nitrogen;
D O I：
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中图分类号：
学科分类号：
摘要：
Solvation state of pyridine-3-carboxamide (nicotinamide) was studied by means of different temperature nuclear magnetic resonance spectroscopy at different compositions of water–dimethyl sulfoxide solvent. The breaking of hydrogen bonds between heteronitrogen and water molecules takes place at XDMSO ~ 0.2–0.3 m.f. Changes in carboxamide substituent solvation consisting in the disappearance of water molecules occur at XDMSO ~ 0.4 m.f. The quantum chemical modeling of some nicotinamide solvates was performed along with NBO analysis and chemical shift calculations.
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页码：349 / 359
页数：10
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