AI Article Synopsis
- Characterizing the conformations of α- and β-epimers of galactosamine is challenging due to their flexibility and ability to interconvert.
- Researchers used fast ESI vaporization to capture multiple "snapshots" of the epimerization process over time, allowing them to analyze the spectral features of both epimers despite overlapping signals.
- The study highlighted the catalytic effect of ESI on the anomerization process and utilized advanced computational methods like DFT and BLW to support the findings, with BLW being applied to charged species for the first time.
Article Abstract
Conformational characterization of single α- and β-epimers of galactosamine in solution still remains an intriguing task because of their flexibility and ability to interconvert. This difficulty was circumvented by recording several "snapshots" of the epimerization process by means of fast ESI vaporization of a galactosamine·HCl sample solution at different times. Consequently, the so generated gaseous mixtures were spectroscopically investigated and the specific conformational features of both α- and β-epimers were assigned, despite the overlapping of several IR signals. Interestingly, from a comparison with time-resolved 1H-NMR data obtained for the same solutions, the catalyzing effect of the applied ESI technique in the anomerization process clearly emerges. Finally, the experimental data were supported using both the Density Functional Theory (DFT) and Block-Localized Wavefunction (BLW) approaches: the latter method was applied here for the first time for the investigation of charged species.
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| http://dx.doi.org/10.1039/c7cp07642h | DOI Listing |
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