Structure of the hydration shell of 1,3-dimethyl-2-imidazolidinone according to FT—Raman spectroscopy

Abstract

The analysis of the shape of the ν(CO) vibrations of the isotropic Raman band for 1,3-dimethyl-2-imidazolidinone (1) in aqueous solutions and the calculations in the MP2/6-31G(d,p) approximation of the vibrational spectra of clusters 1•(H2O)n (n = 1—6) showed that the sensitivity of the ν(CO) frequency to the molecular environment is determined by the number n ≤ 6. Quantum topological analysis of the electron density distribution in cluster 1•(H2O)6 revealed 16 hydrogen bonds of types O—H…O, C—H…O, and N—H…O. Their contribution to the energy of formation of cluster 1•(H2O)6 was calculated.