| Abstract: | Within MP2/6-311++G(d,p)//DFT B3LYP/6-31 G(d,p) theory, taking into account the anharmonicity of the vibrations, we have calculated
the vibrational spectra of all the conformers of the furanose, pyranose, and linear forms of the 2-deoxy-D-ribose molecule.
Based on the calculation, we have interpreted the experimental IR spectrum of this molecule in the region of stretching vibrations
of the OH groups. For the α and β anomers of the pyranose form of the molecule, we observe and explain the difference between
the populations realized in the experiment and the calculated thermodynamic equilibrium values. We present the structures
of the eight isomers of 2-deoxy-D-ribose determining its IR spectrum in a low-temperature inert matrix. |
