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Enhancing effects of π-hole tetrel bonds on the σ-hole interactions in complexes involving F2TO (T = Si, Ge, Sn)

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Abstract

The bimolecular and termolecular complexes involving F2TO (T = Si, Ge, Sn) and XCN/BrY (X = H, Br, CH3, and PH2; Y = F, CN, OH, and H) were designed to form the π-hole tetrel bonds and different sorts of σ-hole interactions, to investigate the influence of π-hole tetrel bonds on the σ-hole interactions. The effect of π-hole tetrel bonds on the σ-hole interactions in three series HCN···F2TO···HCN, HCN···F2SiO···XCN, and HCN···F2SiO···BrY is reflected by the changes in geometry, interaction energy, and charge transfer. With the formation of π-hole tetrel bond, the VS, min value outside the oxygen atom of F2TO becomes more negative, resulting in a stronger σ-hole interaction. Comparing with the bimolecular complex, the σ-hole binding distance and binding angle in the corresponding termolecular complex changes a lot, with the formation of another tetrel bond. The σ-hole interaction energy is enhanced more than 100% in most of the complexes with the exception of HCN···F2SiO···BrCN. The enhancing effect is related to the strength of π-hole tetrel bond, but has no relationship with the strength of σ-hole interactions. In particular, the σ-hole tetrel bond between F2SiO and CH3CN varies from a weak tetrel bond in the bimolecular complex F2SiO···CH3CN to a moderate hydrogen bond in the termolecular complex HCN···F2SiO···CH3CN.

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Funding

This work was supported by the Natural Science Foundation of Hebei Province (Contract Nos. B2018205198 and B2016205042), the Education Department Foundation of Hebei Province (Contract No. ZD2018066), and the Foundation of Hebei Normal University (Contract No. L2018Z04).

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Authors and Affiliations

  1. College of Chemistry and Material Sciences, Hebei Normal University, ShijiaZhuang, 050024, People’s Republic of China

    Lijuan Wang, Xiaoyan Li, Yanli Zeng, Lingpeng Meng & Xueying Zhang

  2. National Demonstration Center for Experimental Chemistry, Hebei Normal University, Shijiazhuang, 050024, People’s Republic of China

    Xiaoyan Li, Yanli Zeng, Lingpeng Meng & Xueying Zhang

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  1. Lijuan Wang
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  2. Xiaoyan Li
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  3. Yanli Zeng
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Correspondence to Xueying Zhang.

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Wang, L., Li, X., Zeng, Y. et al. Enhancing effects of π-hole tetrel bonds on the σ-hole interactions in complexes involving F2TO (T = Si, Ge, Sn). Struct Chem 30, 1301–1313 (2019). https://doi.org/10.1007/s11224-018-1274-2

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  • DOI: https://doi.org/10.1007/s11224-018-1274-2

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