Prominent enhancing effects of substituents on the strength of π···σ‐hole tetrel bond |
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| Authors: | Yuan‐Xin Wei Hai‐Bei Li Jian‐Bo Cheng Wen‐Zuo Li Qing‐Zhong Li |
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| Affiliation: | 1. The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai, China;2. School of Ocean, Shandong University, Weihai, China |
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| Abstract: | The potential applications of tetrel bonds involving π‐molecules in crystal materials and biological systems have prompted a theoretical investigation of the strength of π···σ‐hole tetrel bond in the systems with acetylene and its derivatives of CH3, AuPH3, Li, and Na as well as benzene as the π electron donors. A weak tetrel bond (ΔE < 15 kJ/mol) is found between acetylene and tetrel donor molecule TH3F (T = C, Si, Ge, Sn, and Pb). All substituents strengthen the π tetrel bond, but the electron‐donating sodium atoms have the largest enhancing effect and the interaction energy is up to about 24 kJ/mol in C2Na2‐CH3F. The electron‐donating ability of the AuPH3 fragment is intermediate between the methyl group and alkali metal atom. The origin of the stability of the π tetrel‐bonded complex is dependent on the nature of the tetrel donor and acceptor molecules and can be regulated by the substituents. |
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| Keywords: | enhancing effects substituents tetrel bond |
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