Graphite oxide as a polymer-like hydrophilic system with peculiar coordinating propertiesстатья
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Дата последнего поиска статьи во внешних источниках: 28 октября 2020 г.
Аннотация:Structure-energetic and dynamic haracteristics 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.