Structure of pyridoxine solvates in aqueous solution from quantum-chemical calculations and NMR spectroscopy

被引：0

作者：

G. A. Gamov

V. V. Aleksandriiskii

V. A. Sharnin

机构：

[1] Ivanovo State University of Chemistry and Technology,Krestov Institute of Solution Chemistry

[2] Russian Academy of Sciences,undefined

来源：

Journal of Structural Chemistry | 2017年 / 58卷

关键词：

pyridoxine; DFT; NMR; solvation; tautomeric equilibrium;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

A geometric optimization is performed for the neutral, zwitterionic, and protonated forms of pyridoxine in vacuum and in water with a solvent within the polarizable continuum model (PCM). The structural parameters are optimized for pyridoxine complexes in the neutral and zwitterionic forms with 4-10 water molecules. An analysis is performed of how the number of molecules of the solvent set by the model affects the agreement between the calculated and experimental NMR spectra.

引用

页码：276 / 282

页数：6

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