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  • Title: Structure and dynamics of aqueous 2-propanol: a THz-TDS, NMR and neutron diffraction study.
    Author: McGregor J, Li R, Zeitler JA, D'Agostino C, Collins JH, Mantle MD, Manyar H, Holbrey JD, Falkowska M, Youngs TG, Hardacre C, Stitt EH, Gladden LF.
    Journal: Phys Chem Chem Phys; 2015 Nov 11; 17(45):30481-91. PubMed ID: 26513021.
    Abstract:
    Aqueous liquid mixtures, in particular, those involving amphiphilic species, play an important role in many physical, chemical and biological processes. Of particular interest are alcohol/water mixtures; however, the structural dynamics of such systems are still not fully understood. Herein, a combination of terahertz time-domain spectroscopy (THz-TDS) and NMR relaxation time analysis has been applied to investigate 2-propanol/water mixtures across the entire composition range; while neutron diffraction studies have been carried out at two specific concentrations. Excellent agreement is seen between the techniques with a maximum in both the relative absorption coefficient and the activation energy to molecular motion occurring at ∼90 mol% H2O. Furthermore, this is the same value at which well-established excess thermodynamic functions exhibit a maximum/minimum. Additionally, both neutron diffraction and THz-TDS have been used to provide estimates of the size of the hydration shell around 2-propanol in solution. Both methods determine that between 4 and 5 H2O molecules per 2-propanol are found in the 2-propanol/water clusters at 90 mol% H2O. Based on the acquired data, a description of the structure of 2-propanol/water across the composition range is presented.
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