Revisiting the formation of cyclic clusters in liquid ethanol
- Department of Chemistry, School of Science and Technology, Nazarbayev University, Astana 010000 (Kazakhstan)
- Department of Chemistry, Kunsan National University, Gunsan 573-707 (Korea, Republic of)
The liquid phase of ethanol in pure and in non-polar solvents was studied at room temperature using Fourier transform infrared (FT-IR) and {sup 1}H nuclear magnetic resonance (NMR) spectroscopies together with theoretical approach. The FT-IR spectra for pure ethanol and solution in cyclohexane at different dilution stages are consistent with {sup 1}H NMR results. The results from both methods were best explained by the results of the density functional theory based on a multimeric model. It is suggested that cyclic trimers and tetramers are dominated in the solution of cyclohexane/hexane with the concentration greater than 0.5M at room temperature. In liquid ethanol, while the primary components at room temperature are cyclic trimers and tetramers, there is a certain amount (∼14%) of open hydroxide group representing the existence of chain like structures in the equilibria. The cyclic cluster model in the liquid and concentrated solution phase (>0.5M) can be used to explain the anomalously lower freezing point of ethanol (159 K) than that of water (273 K) at ambient conditions. In addition, {sup 1}H NMR at various dilution stages reveals the dynamics for the formation of cyclic clusters.
- OSTI ID:
- 22660842
- Journal Information:
- Journal of Chemical Physics, Vol. 144, Issue 15; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
Similar Records
Thermodynamic and transport properties for polar coal mixtures. Technical progress report, October 1-December 31, 1985
Transition Metal Complexes of Cr, Mo, W and Mn Containing η1(S)-2,5-Dimethylthiophene, Benzothiophene and Dibenzothiophene Ligands