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

Resumo

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.