APPLICATION OF FTIR IR SPECTROSCOPY AND MOLECULAR DYNAMICS TO STUDY HYDROGEN BONDS IN AQUEOUS ETHANOL SOLUTIONS
A study of the concentration features of the spectral and structural characteristics of aqueous solutions of ethanol in the
concentration range of ~0÷1.0 mole fractions of ethanol was carried out using the Fourier IR spectroscopy and molecular
dynamics method. Along with other authors, the Fourier IR spectroscopy method found a shift of CH3 stretching vibrations
(2973 cm-1) towards high-frequency wave numbers and a more significant shift of OH stretching vibrations (1639 cm-1)
towards low-frequency vibrations [1] for low concentration alcohol. Additionally, the authors of this article found a shift of the
C-C vibration band for an ethanol concentration of 0.1 mole fractions to the low-frequency region of the spectrum. From a
comparative analysis of Fourier IR spectroscopy and the results of molecular dynamics, it was found that in the region of low
concentrations of ethanol, a strong hydrogen bond is formed between water and ethanol molecules, due not only to interactions
between the hydroxyl part, but also the hydrophobic part of ethanol with water. It is shown that the Fourier method of IR
spectroscopy and molecular dynamics are informative for determining the spectral properties, structure and type of interaction
of molecules.
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