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Intermolecular interactions between the heavy alkenes H2Si = TH2 (T = C, Si, Ge, Sn, Pb) and acetylene

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Abstract

The intermolecular interactions between the heavy alkenes H2Si = TH2 (T = C, Si, Ge, Sn, Pb) and C2H2 have been calculated at the CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pVDZ level, and the nature of these complexes has been investigated by natural bond orbital. The four types (type-A, type-B, type-C and type-D) of complexes can be located for H2Si = TH2···C2H2 system. The complexes involving H2Si = TH2···C2F2 and H2Si = TH2···C2(CN)2 have also been examined to explore the substituent effects. Some complexes which are stable for H2Si = TH2···C2H2 system become unstable for H2Si = TH2···C2F2 or H2Si = TH2···C2(CN)2 system, while other complexes which are unstable for H2Si = TH2···C2H2 system become stable for H2Si = TH2···C2F2 or H2Si = TH2···C2(CN)2 system.

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Funding

This work was supported by the Scientific Research Funds from the Educational Department of Yunnan Province, China, grant nos. 2015Y434 and 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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  2. Lifeng Yao
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  3. Fan Wang
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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 alkenes H2Si = TH2 (T = C, Si, Ge, Sn, Pb) and acetylene. J Mol Model 27, 110 (2021). https://doi.org/10.1007/s00894-021-04738-9

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