3 years ago

Insight into the π-hole···π-electrons tetrel bonds between F2ZO (Z = C, Si, Ge) and unsaturated hydrocarbons

Insight into the π-hole···π-electrons tetrel bonds between F2ZO (Z = C, Si, Ge) and unsaturated hydrocarbons
Xueying Zhang, Shaojie Shen, Xiaoyan Li, Lingpeng Meng, Yanli Zeng
The intermolecular π-hole···π-electrons interactions between F2ZO (Z = C, Si, Ge) molecules and unsaturated hydrocarbons including acetylene, ethylene, 1,3-butadiene and benzene were constructed to reveal the differences of tetrel bonds forming by carbon and heavier tetrel atoms. The ab initio computation in association with topological analysis of electron density, natural bond orbital, and energy decomposition analysis demonstrate that the strength of Si···π and Ge···π tetrel bonds is much stronger than that of C···π tetrel bonds. The Si···π and Ge···π tetrel bonds exhibit covalent or partially covalent interaction nature, while the weak C···π tetrel bonds display the hallmarks of noncovalent interaction, the electrostatic interaction is the primary influencing factor. The Si···π and Ge···π interactions are determined by both the σ- and π-electron densities, while the C···π interactions are dominated mainly by the π-electron densities. The π-hole···π-electrons tetrel bonds are dominated by electrostatic interaction, and polarization has a comparable contribution in the Si···π and Ge···π tetrel bonds. As a type of noncovalent interaction, tetrel bond has recently attracted great attention due to its potential applications in chemistry and biochemistry. Ab initio MP2/aug-cc-pVDZ calculations and topological analysis of electron density were carried out to investigate the π-hole···π-electrons tetrel bonds between F2ZO (Z = C, Si, Ge) and unsaturated hydrocarbons. The first-principles calculations reveal the characteristics and differences between tetrel bonds formed by the carbon atom with different heavier atoms.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/qua.25521

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