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Título: | Conformational preference and chiroptical response of Carbohydrates D-Ribose and 2-Deoxy-D-ribose in aqueous and solid phases |
Autor: | Quesada-Moreno, María Mar; Azofra, Luis Miguel CSIC ORCID; Avilés-Moreno, Juan Ramón; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID; López-González, Juan Jesús | Fecha de publicación: | 2013 | Editor: | American Chemical Society | Citación: | Journal of Physical Chemistry B 117: 14599- 14614 (2013) | Resumen: | This work targets the structural preferences of D-ribose and 2-deoxy-D-ribose in water solution and solid phase. A theoretical DFT (B3LYP and M06-2X) and MP2 study has been undertaken considering the five possible configurations (open-chain, a-furanose, β-furanose, a-pyranose, and β-pyranose) of these two carbohydrates with a comparison of the solvent treatment using only a continuum solvation model (PCM) and the PCM plus one explicit water molecule. In addition, experimental vibrational studies using both nonchiroptical (IR-Raman) and chiroptical (VCD) techniques have been carried out. The theoretical and experimental results show that a- and β-pyranose forms are the dominant configurations for both compounds. Moreover, it has been found that 2-deoxy-D-ribose presents a non-negligible percentage of open-chain forms in aqueous solution, while in solid phase this configuration is absent.© 2013 American Chemical Society. | URI: | http://hdl.handle.net/10261/90074 | DOI: | 10.1021/jp405121s | Identificadores: | doi: 10.1021/jp405121s issn: 1520-6106 e-issn: 1520-5207 |
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