Abstract
According to B3LYP/6-31G(d,p) and B3LYP/6-31G(d) calculations, intramolecular migrations of H+ and Na+ cations in the molecule of 7-ethyl-2,3,5,6,8-pentahydroxy-1,4-naphthoquinone (echinochrome A) monosodium salt in the gas phase and in clusters containing five water molecules can proceed asynchronously through the chain of O-H...O hydrogen bonds by the jump-over mechanism.
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