Chalcogen Bond Involving Zinc(II)/Cadmium(II) Carbonate and Its Enhancement by Spodium Bond

Molecules

Xiaoying Xie¹  Na Liu¹  Qingzhong Li¹ 

[1] The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005, China;

关键词: chalcogen bonds;    spodium bonds;    synergistic effect;    QTAIM;    NBO;   

DOI  :  10.3390/molecules26216443

来源: DOAJ

【 摘 要 】

Carbonate MCO₃ (M = Zn, Cd) can act as both Lewis acid and base to engage in a spodium bond with nitrogen-containing bases (HCN, NHCH₂, and NH₃) and a chalcogen bond with SeHX (X = F, Cl, OH, OCH₃, NH₂, and NHCH₃), respectively. There is also a weak hydrogen bond in the chalcogen-bonded dyads. Both chalcogen and hydrogen bonds become stronger in the order of F > Cl > OH > OCH₃ > NH₂ > NHCH₃. The chalcogen-bonded dyads are stabilized by a combination of electrostatic and charge transfer interactions. The interaction energy of chalcogen-bonded dyad is less than −10 kcal/mol at most cases. Furthermore, the chalcogen bond can be strengthened through coexistence with a spodium bond in N-base-MCO₃-SeHX. The enhancement of chalcogen bond is primarily attributed to the charge transfer interaction. Additionally, the spodium bond is also enhanced by the chalcogen bond although the corresponding enhancing effect is small.

【 授权许可】

Unknown