Aggregation of Molecules in Liquid Ethylene Glycol and Its Manifestation in Experimental Raman Spectra and Non-Empirical Calculations

Abstract

Intra- and intermolecular interactions in liquid ethylene glycol have been studied using the Raman spectroscopy method and non-empirical calculations. The results of non-empirical calculations show that an intermolecular hydrogen bond is formed between the hydrogen atom of the OH group in one ethylene glycol molecule and the oxygen atom in the other molecule. The formation of this bond gives rise to a substantial redistribution of charges between those atoms, which, nevertheless, insignificantly changes the bond length. In the corresponding Raman spectra, the presence of hydrogen bonds between the ethylene glycol molecules manifests itself as the band asymmetry and splitting.

Study of diacetyl-water clusters using Raman scattering and theoretical calculations

“…Now, it has been established that noncovalent interactions, in particular hydrogen bonding, play an important role in atmospheric chemistry, astrophysics, as well as many biochemical and catalytic processes [1][2][3]. 1,2-butadione or biacetyl are other names for diacetyl (DA) [4][5][6][7][8].…”

Study of molecular interactions in aniline and its aqueous solutions: experiment and calculations

“…The study of the nature of weak intermolecular interactions has been of great interest in recent years because they play a key role in determining the physical-chemical properties of molecular structures in a condensed medium [1][2][3][4][5][6]. It is also important to study the weak nonclassical interactions (NH-π, OH-π, CH-π, and cation-π) in addition to normal hydrogen bonding [7].…”