Статья

Hydrogen and halogen bonds formed by MCO<sub>3</sub>(M = Zn, Cd) and their enhancement by a spodium bond

Qing‐Qing YangThe Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai, People’s Republic of ChinaQiaozhuo WuThe Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai, People’s Republic of ChinaXiaolong ZhangThe Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai, People’s Republic of ChinaXin YangThe Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai, People’s Republic of ChinaQingzhong LiThe Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai, People’s Republic of China

2022en

ABI

Аннотация

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.

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Идентификаторы

DOI: 10.1080/00268976.2022.2102548

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Цитирований: 2Использованных источников: 0

Показатели — AkademScholar