Abstract
This work presents the characterization of (2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol (abbreviated as HEHMPT) by quantum chemical calculations and spectral techniques. The spectroscopic properties were investigated by FT-IR, FT-Raman and UV–Vis techniques. The FT-IR spectrum (4000–400cm−1) and FT-Raman spectrum (4000–100cm−1) in solid phase was recorded for HEHMPT. The UV–Vis absorption spectrum of the HEHMPT that dissolved in water was recorded in the range of 100–400nm. The structural and spectroscopic data of the molecule were obtained from B3LYP and M06-2X with 6-31G(d,p) basis set calculations. The theoretical wavenumbers were scaled and compared with experimental FT-IR and FT-Raman spectra. The complete assignments were performed on the basis of the normal co-ordinate analysis (NCA), experimental results and potential energy distribution (PED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method, interpreted in terms of fundamental modes. The stable geometry of the compound has been determined from the potential energy surface scan. The stability of molecule has been analyzed by NBO analysis. The molecule orbital contributions were studied by using the total (TDOS), partial (PDOS), and overlap population (OPDOS) density of states. The electronic properties like UV spectral analysis and HOMO–LUMO energies were reported. The calculated HOMO and LUMO energies shows that charge transfer interactions taking place within the molecule. Mulliken population analysis on atomic charges is also calculated.
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