Quesada-Moreno, María del MarAzofra, Luis MiguelAvilés-Moreno, Juan RamónAlkorta, IbonElguero, JoséLópez-González, Juan Jesús2025-01-312025-01-312013J. Phys. Chem. B 2013, 117, 14599−146141520-610610.1021/jp405121shttps://hdl.handle.net/10953/4604This 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.engAtribución-NoComercial-SinDerivadas 3.0 Españahttp://creativecommons.org/licenses/by-nc-nd/3.0/es/Conformational analysisChiralityIRRamanVibrational Circular DichroismDensity Functional TheoryContinuum solvation modelsMP2info:eu-repo/semantics/articleinfo:eu-repo/semantics/openAccess