Identificador persistente para citar o vincular este elemento: http://hdl.handle.net/10553/75167
Título: Conformational preference and chiroptical response of carbohydrates D-ribose and 2-deoxy-D-ribose in aqueous and solid phases
Autores/as: Quesada-Moreno, María Mar
Azofra Mesa, Luis Miguel 
Avilés-Moreno, Juan Ramón
Alkorta, Ibon
Elguero, José
López-González, Juan Jesús
Clasificación UNESCO: 2307 Química física
Fecha de publicación: 2013
Publicación seriada: Journal of Physical Chemistry B 
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, α-furanose, β-furanose, α-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 α- 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.
URI: http://hdl.handle.net/10553/75167
ISSN: 1520-6106
DOI: 10.1021/jp405121s
Fuente: Journal Of Physical Chemistry B [ISSN 1520-6106], v. 117, 47, p. 14599–14614
Colección:Artículos
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