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Intermolecular interactions between the heavy-atom analogues of acetylene T2H2 (T = Si, Ge, Sn, Pb) and HCN

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Abstract

Methods

The intermolecular interactions between the heavy-atom analogues of acetylene T2H2 (T = Si, Ge, Sn, Pb) and HCN have been investigated by theoretical calculations at the CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pVDZ level.

Results

The global energy minimum of T2H2 is the butterfly structure A, and another energy minimum is the planar structure B. Both structures A and B exhibit the dual behavior when binding with HCN. The various hydrogen bond (HB), dihydrogen bond (DB) and tetrel bond (TB) complexes can be found according to the MEP maps of T2H2. One TB and three HB complexes formed between structure A and HCN can be located for Si2H2 and Ge2H2. One TB, two HB and one DB complexes formed between structure A and HCN can be located for Sn2H2 and Pb2H2. Four TB and one HB complexes formed between structure B and HCN can be located for all the T2H2. The geometries and binding strengths of the complexes are compared and analyzed.

Conclusions

The interactions in these complexes are generally weak, and the interaction energies of these complexes range from −0.53 to −8.23 kcal/mol. The interaction energies of the TB complexes are larger than those of the corresponding HB and DB complexes for structure A···HCN systems. The relative binding strength of the four TB complexes exhibits different order for different structure B···HCN systems, which is consistent with the MEP maps of the isolated monomers.

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Data availability

All data generated or analysed during this study are included in this published article.

Code availability

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Funding

This work was supported by the Scientific Research Funds from the Educational Department of Yunnan Province, China, grant no. 2020J0634.

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  1. School of Chemistry & Environmental Science, Qujing Normal University, Qujing, 655011, Yunnan, China

    Yishan Chen, Lifeng Yao & Fan Wang

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  1. Yishan Chen
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Yishan Chen: investigation, conceptualization, writing—original draft. Lifeng Yao: writing—review and editing. Fan Wang: resources, supervision.

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Correspondence to Yishan Chen.

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Chen, Y., Yao, L. & Wang, F. Intermolecular interactions between the heavy-atom analogues of acetylene T2H2 (T = Si, Ge, Sn, Pb) and HCN. J Mol Model 29, 52 (2023). https://doi.org/10.1007/s00894-023-05459-x

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