STRUCTURE OF PYRIDOXINE SOLVATES IN AQUEOUS SOLUTION FROM QUANTUM-CHEMICAL CALCULATIONS AND NMR SPECTROSCOPY
G. A. Gamov1, V. V. Aleksandriiskii1,2, V. A. Sharnin1,2
1Ivanovo State University of Chemistry and Technology, Ivanovo, Russia
2Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, Russia
Keywords: пиридоксин, DFT, ЯМР, сольватация, таутомерное равновесие, pyridoxine, NMR, solvation, tautomeric equilibrium
Abstract
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.
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