Hydrogen and halogen bonds formed by MCO₃ (M = Zn, Cd) and their enhancement by a spodium bond

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

KEYWORDS:

• Hydrogen bond
• halogen bond
• spodium bond
• cooperativity
• AIM

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

This work was supported by the Yantai University Innovation Foundation (YDYB2114) and Natural Science Foundation of Shandong Province (ZR2021MB123).