Environment of Al3+ Ion and Transsolvation Process in Water–Urea Solutions of Aluminum Chloride

Autor: V. P. Danilov, E. A. Frolova, G. V. Yukhnevich, L. I. Demina, E. G. Tarakanova, Andrey K. Lyashchenko, B. G. Balmaev
Rok vydání: 2019
Předmět:
Zdroj: Russian Journal of Inorganic Chemistry. 64:924-929
ISSN: 1531-8613
0036-0236
DOI: 10.1134/s0036023619070118
Popis: Reaction of aluminum chloride crystalline hydrate AlCl3(H2O)6 and urea in solid state and AlCl3(H2O)6–CO(NH2)2–H2O and AlCl3(CO(NH2)2)6–H2O aqueous solutions has been studied. Analysis of IR spectra of studied samples showed that complete substitution of water molecules in the first coordination sphere of Al3+ ion by urea molecules occurs at the molar ratio Al : CO(NH2)2 = 1 : 6 in solid and liquid phase. Computation of structures, IR spectra, and energy parameters for (CO(NH2)2)2, CO(NH2)2(H2O)2, CO(NH2)2(H2O)4, $${\text{Al}}\left( {{\text{CO}}{{{\left( {{\text{N}}{{{\text{H}}}_{2}}} \right)}}_{2}}} \right)_{6}^{{3 + }},$$ $${\text{Al(CO(N}}{{{\text{H}}}_{2}}{{)}_{2}})_{{6\,\, + \,\,6}}^{{3 + }}$$ , and $${\text{Al(CO(N}}{{{\text{H}}}_{2}}{{)}_{2}}{{)}_{6}}({{{\text{H}}}_{2}}{\text{O}})_{3}^{{3 + }}$$ complexes was performed using DFT (B3LYP-6-31++G(d,p)) method. On the basis of obtained data, competition between water and urea molecules in AlCl3(CO(NH2)2)6 aqueous solutions has been studied and experimental results have been explained.
Databáze: OpenAIRE
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