Abstract
Structure-energetic and dynamic characteristics of graphite oxide model segments, as a basic element of which the C54 fragment of a carbon sheet was taken, and their hydration complexes involving a restricted number of water molecules are analyzed. The structure optimization and calculation of normal vibrations were performed at the density functional approximation with the B3LYP hybrid exchange-correlation functional with the basis that involves atomic functions of the 6–31G sets on the skeleton carbon atoms and terminal CH groups of the skeleton and of the 6–31G(d,p) sets on the atoms of all functional groups and water molecules. The ability of the hydroxyl groups of graphite oxide to initiate the reorganization of a three-dimensional H-bonded structure of water into the two-dimensional surface structure and to form very strong hydrogen bonds with water molecules providing their partial ionization was revealed.
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Based on the materials of the International Conference “Chemistry of Organoelement Compounds and Polymers 2019” (November 18–22, 2019, Moscow, Russia).
Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 8, pp. 1449–1454, August, 2020.
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Gushchina, E.A., Shilyaeva, E.A. & Novakovskaya, Y.V. Graphite oxide as a polymer-like hydrophilic system with peculiar coordinating properties. Russ Chem Bull 69, 1449–1454 (2020). https://doi.org/10.1007/s11172-020-2922-4
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DOI: https://doi.org/10.1007/s11172-020-2922-4