Correlated Ab initio quantum chemical study of the interaction of the Na ⁺, Mg ²⁺, Ca ²⁺, and Zn ²⁺ ions with the tautomers of cytosine

The interaction of the metal ions Na ⁺, Mg ²⁺, Ca ²⁺, and Zn ²⁺ with cytosine have been reinvestigated at the density functional, Møller-Plesset, and coupled cluster levels of theory, including hitherto unstudied tautomeric forms. It has been found that the interaction of the metal ion has a varying and often significant effect on the stabilities of the various tautomers, in some cases making most stable rare tautomeric forms. The results have been analyzed with respect to method and role of ion in binding, and confirm that, as has been found for the base cytosine tautomers, B3LYP does not give energetics consistent with highly accurate post-SCF methods for their interaction with these metal ions.