Abstract
The molecular geometry of complex of cytosine with 14 water molecules was calculated within the density functional theory using the B3LYP functional. The standard 6-31G(d) basis set has been employed. It was found that the interaction with water molecules forming a locked chain around cytosine results in a significant change of its gas-phase geometry. The structure of the hydrated nucleobase cannot be described by canonical chemical formula, and it is best approximated as a superposition of the oxoamino and zwitterionic hydroxoimino resonance structures. The unique features of the interaction of water with cytosine are also revealed: the formation of three hydrogen bonds with the participation of the oxygen atom of the carbonyl group and the presence of weak CH···O hydrogen bonds between the water molecules and the hydrophobic part of cytosine.
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