Structural characterization of the molecular interactions in concentrated aqueous azole solutions
Azoles constitute an interesting class of heteroaromatic molecules because of the presence of two different structural patterns, such as p electron networks and hydrogen-bond donor and acceptor groups. Azoles are exposed to water solvent in a large number of biological systems and these hydration sites give high solubility to these compounds in water. The determination of the structure of aqueous solutions of azoles is therefore of great interest, although hardly straightforward. Hydration is in fact a complex phenomenon and the use of a combined approach, both theoretical and experimental, is required to completely describe its structural and dynamical aspects. Spectroscopic, scattering and diffraction techniques provide qualitative information on intermolecular interactions. A particular problem is the insensitivity of X-ray scattering and X-ray spectroscopy techniques to hydrogen atoms. Neutron diffraction is sensitive to scattering from all constituent atoms, C, N, O and H. We would like to use this technique to examine the solvation structure and the nature of the intermolecular interactions of 4.5M and 7M aqueous 1,2,4-triazole solutions.
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The recommended format for citing this dataset in a research publication is in the following format:
COCO Davide; CRISTIGLIO Viviana; CUELLO Gabriel; GRAZZI Francesco; HENNET Louis and MACCARINI Marco. (2021). Structural characterization of the molecular interactions in concentrated aqueous azole solutions. Institut Laue-Langevin (ILL) doi:10.5291/ILL-DATA.6-02-627
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