Theoretical and experimental approach on investigation of ethylurea-water clusters

Abstract Alkylated urea derivatives have found wide application as starting materials for the production of many drugs, including anticancer drugs, as well as in many other areas. In this work, we studied ethylurea crystalline hydrates using a complex of theoretical and experimental methods. The nature of the intermolecular interactions between ethylurea and water molecules is investigated using topological analyses such as atoms in molecules (AIM), non-covalent interaction (NCI), reduced density gradient (RDG), electron localized functions (ELF), and localized orbital locator (LOL). The hydrogen bond energy is in the range of 1.1295–14.4327 kcal/mol. Also, a highly correlated parabolic relationship between topological parameters ( E HB , ρ , and ∇ 2 ρ ) and H-bond length was determined. According to RDG data, with an increase in the number of water molecules in ethylurea clusters, the area corresponding to hydrogen bonds increases. The initial ethylurea and its crystalline hydrate were studied by FTIR spectroscopy and X-ray diffraction. The introduction of water molecules into the ethylurea crystal was proved by IR spectroscopy by the appearance of the corresponding absorption bands. X-ray diffraction showed that the initial ethylurea has intense peaks at 11.2, 16.8, 21.4, 22.24, 25.06, 25.78° 2 Ɵ , the intensity of which changes when water molecules are introduced into the crystal.

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