Abstract
The binary complexes of MCO3···HF/XF (M = Zn and Cd; X = F, Cl, Br and I) have been studied using ab initio calculations. The carbonyl O atom is inclined to engage in a stronger H-bond or X-bond, with interaction energy up to −17 kcal/mol. The CdCO3 complex brings out a stronger H-bond or X-bond than does the ZnCO3 analogue. The H-bond is stronger than the X-bond for X = F and Cl, while an opposite result is obtained for X = Br and I. If the M atom in MCO3···HF/XF again participates in a spodium bond with three N-bases (HCN, CH2NH and NH3), the H-bond or X-bond is strengthened and the largest interaction energy amounts to −24 kcal/mol. In addition, the introduction of a spodium bond has a prominent effect on the geometries, orbital interaction and nature of the H-bond and X-bond.
GRAPHICAL ABSTRACT
![](/cms/asset/a2284d71-c8de-49e0-9f9f-067161a623fc/tmph_a_2102548_uf0001_oc.jpg)
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