Molecular structure and hydrogen bonding of 2-aminoethanol, 1-amino-2-propanol, 3-amino-1-propanol, and binary mixtures with water studied by Fourier transform near-infrared spectroscopy and density functional theory calculations.

The effect of temperature and water content on the molecular structure and hydrogen bonding of 2-aminoethanol (2AE), 1-amino-2-propanol (2AP), and 3-amino-1-propanol (3AP) has been examined by Fourier transform near-infrared (FT-NIR) spectroscopy. The experimental spectra were analyzed using the two-dimensional (2D) correlation approach and chemometrics methods. Interpretation of the spectra was guided by density functional theory (DFT) calculations.