Metal–ion binding by cyclic halogen-bonded structures: A theoretical study using M–(BrZ)4 clusters (Z = F or NH2; M = Li+, Na+, or Mg2+)

Add time:09/10/2019    Source:sciencedirect.com

The ability of a cyclic halogen-bonded network to bind a metal ion is explored using M–(BrZ)4 complexes (M = Li+, Na+, or Mg2+; Z = F or NH2). Binding is characterized by bond paths connecting the metal ion with each one of the bromine atoms in the host, and orthogonal to the Br…Z interactions. Binding energies are substantial and follow the order Na+ < Li+ ≪ Mg2+. The electron densities at the Br…M bond critical points are generally smaller than their Br…Z counterparts for the monovalent ions, but significantly larger for Mg2+. Both Br…M and Br…Z interactions are found to be non-covalent in nature.

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