The structures of isolated 2,3-di-O-nitromethyl-β-D-glucopyranoside and its H-bonded complexes were modeled using density functional method B3LYP/6-31G(d). Their IR spectra were calculated in the harmonic approximation. It was concluded based on the modeling results that the H-bond affected the structure and IR spectrum of 2,3-di-Onitromethyl-β-D-glucopyranoside. The IR spectrum measured in the range 600–3700 cm–1 at room temperature was interpreted.
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Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 82, No. 3, pp. 331–340, May–June, 2015.
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Babkov, L.M., Ivlieva, I.V. & Korolevich, M.V. Calculation of the Structure and IR Spectrum of 2,3-di-O-Nitromethyl-β-D-Glucopyranoside by the Density Functional Method. J Appl Spectrosc 82, 343–352 (2015). https://doi.org/10.1007/s10812-015-0111-2
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DOI: https://doi.org/10.1007/s10812-015-0111-2