Abstract
The HF and DFT levels of theory were applied to study the interaction between monovalent cations and guanine tetrads. The calculations reveal that cation−guanine-tetrad complexes adopt the normal four-stranded Hoogsteen-bonded G-tetrad structure, and no bifurcated hydrogen bonds which stabilize the noninteracting G-tetrads were found. The gas-phase binding sequence between the monovalent cations and the G-tetrad complexes follows the order Li+ > Na+ > K+. After the hydration correction, the stability sequence of the monovalent cation−guanine-tetrad complexes in aqueous solutions follows the trend K+ > Na+ > Li +. The preferential binding of potassium over sodium and sodium over lithium in water solutions reproduces the experimental ion selectivity of the guanine tetraplex. In addition, the weak stabilization energy of the K+−G-tetrad in the coplanar form is consistent with the fact that the potassium cation tends to locate between two successive tetrads. The results of this study justify the conclusion of...
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