Guanine tetrads interacting with metal ions. An AIM topological analysis of the electronic density

The interaction of guanine tetrads with various alkaline, alkaline earth and transition metal ions has been studied by means of an AIM topological analysis of the electronic density based on density functional calculations. The interaction between metal ion and ligand has been characterized in terms of the Laplacian of the electronic density, the Hamiltonian kinetic energy density and the Lagrangian kinetic energy density. The influence of the metal ion–ligand interaction on tetrad hydrogen bonding is also discussed.