The comparison of approaches to the solid-state NMR-based structural refinement of vitamin B1 hydrochloride and of its monohydrate

• DOI: 10.1016/j.cplett.2012.11.002
• Publication Date: 2012-11-10T08:57:57Z
• Authors: Jiří Czernek; Tomasz Pawlak; Marek J. Potrzebo...; Jiří Brus
• Keywords: Hydrochloride

Abstract The 13 C and 15 N CPMAS SSNMR measurements were accompanied by the proper theoretical description of the solid-phase environment, as provided by the density functional theory in the pseudopotential plane-wave scheme, and employed in refining the atomic coordinates of the crystal structures of thiamine chloride hydrochloride and of its monohydrate. Thus, using the DFT functionals PBE, PW91 and RPBE, the SSNMR-consistent solid-phase structures of these compounds are derived from the geometrical optimization, which is followed by an assessment of the fits of the GIPAW-predicted values of the chemical shielding parameters to their experimental counterparts.