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首页> 美国卫生研究院文献>Molecules >Tetrel Bonds with π-Electrons Acting as Lewis Bases—Theoretical Results and Experimental Evidences
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Tetrel Bonds with π-Electrons Acting as Lewis Bases—Theoretical Results and Experimental Evidences

机译：具有路易斯电子的π电子的四价键—理论结果和实验证据

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摘要

MP2/aug-cc-pVTZ calculations were carried out for the ZFH3-B complexes (Z = C, Si, Ge, Sn and Pb; B = C2H2, C2H4, C6H6 and C5H5-; relativistic effects were taken into account for Ge, Sn and Pb elements). These calculations are supported by other approaches; the decomposition of the energy of interaction, Quantum Theory of Atoms in Molecules (QTAIM) and Natural Bond Orbital (NBO) method. The results show that tetrel bonds with π-electrons as Lewis bases are classified as Z···C links between single centers (C is an atom of the π-electron system) or as Z···π interactions where F‒Z bond is directed to the mid-point (or nearly so) of the CC bond of the Lewis base. The analogous systems with Z···C/π interactions were found in the Cambridge Structural Database (CSD). It was found that the strength of interaction increases with the increase of the atomic number of the tetrel element and that for heavier tetrel elements the ZFH3 tetrahedral structure is more deformed towards the structure with the planar ZH3 fragment. The results of calculations show that the tetrel bond is sometimes accompanied by the Z-H···C hydrogen bond or even sometimes the ZFH3-B complexes are linked only by the hydrogen bond interaction.
机译：对ZFH3-B配合物（Z = C，Si，Ge，Sn和Pb; B = C2H2，C2H4，C6H6和C5H5 -进行MP2 / aug-cc-pVTZ计算;相对论效应包括Ge，Sn和Pb元素）。这些计算得到其他方法的支持。相互作用能的分解，分子中的原子量子理论（QTAIM）和自然键轨道（NBO）方法。结果表明，以π电子为Lewis碱的蝶形键被分类为单个中心之间的Z···C键（C为π电子系统的原子）或Z···π相互作用，其中F whereZ键指向路易斯碱的CC键的中点（或几乎如此）。在剑桥结构数据库（CSD）中找到具有Z··C /π相互作用的类似系统。已经发现，相互作用的强度随着锡合金元素的原子序数的增加而增加，并且对于较重的锡合金元素，ZFH3四面体结构更倾向于具有平面ZH3片段的结构。计算结果表明，蝶形键有时伴有Z-H··C氢键，甚至有时ZFH3-B配合物仅通过氢键相互作用连接。

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