Zhao Qiang
Department of Chemical Engineering, Zibo Vocational Institute, Zibo, 255314, Shandong Province, People's Republic of China.
J Mol Model. 2020 Nov 4;26(11):329. doi: 10.1007/s00894-020-04596-x.
Interplay between tetrel and halogen bonds in the XCN⋯4-TF-pyridine⋯XCN (X=Cl, Br; T=C, Si, Ge) and 4-TF-pyridine⋯XCN⋯4-TF-pyridine complexes was studied by using quantum chemical methods. The respective binary complexes XCN⋯4-TF-pyridine and 4-TF-pyridine⋯XCN have also been investigated. Mutual influence of both interactions has been analyzed in terms of the molecular electrostatic potential, binding distance, binding energy, electron density shift, and energy decomposition. Both the tetrel and halogen bonds have been strengthened in the ternary complexes. The cooperativity of the XCN⋯4-TF-pyridine⋯XCN complex is more prominent than that of the 4-TF-pyridine⋯XCN⋯4-TF-pyridine complex. The variation of molecular electrostatic potentials in the binary complexes and the electron density shift of the complexes well explains this cooperative effect. Energy decomposition analysis revealed that the interactions are mainly dominated by electrostatic contribution; meanwhile, electrostatic contribution, induction, and dispersion enlarged in the ternary complexes.
采用量子化学方法研究了XCN⋯4 - TF - 吡啶⋯XCN（X = Cl、Br；T = C、Si、Ge）和4 - TF - 吡啶⋯XCN⋯4 - TF - 吡啶配合物中四元元素与卤键之间的相互作用。还研究了各自的二元配合物XCN⋯4 - TF - 吡啶和4 - TF - 吡啶⋯XCN。从分子静电势、结合距离、结合能、电子密度转移和能量分解等方面分析了两种相互作用的相互影响。在三元配合物中，四元元素键和卤键均得到增强。XCN⋯4 - TF - 吡啶⋯XCN配合物的协同性比4 - TF - 吡啶⋯XCN⋯4 - TF - 吡啶配合物更显著。二元配合物中分子静电势的变化以及配合物的电子密度转移很好地解释了这种协同效应。能量分解分析表明，相互作用主要由静电贡献主导；同时，三元配合物中的静电贡献、诱导和色散作用增强。
