Real time evolution of unprotected protonated galactosamine probed by IRMPD spectroscopy
| Autor: | Costantino Zazza, Susanna Piccirillo, Luisa Mannina, Laura Guarcini, Simone Circi, Barbara Chiavarino, Caterina Fraschetti, Antonello Filippi |
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| Rok vydání: | 2018 |
| Předmět: |
Settore CHIM/03 - Chimica Generale e Inorganica
physics and astronomy (all) 010405 organic chemistry Chemistry Time evolution General Physics and Astronomy Protonation 010402 general chemistry 01 natural sciences 0104 chemical sciences Characterization (materials science) chemistry.chemical_compound Computational chemistry Galactosamine Density functional theory Infrared multiphoton dissociation physical and theoretical chemistry Wave function Spectroscopy |
| Zdroj: | Physical chemistry chemical physics : PCCP. 20(13) |
| ISSN: | 1463-9084 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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