A computational study of the complexes formed by TF₃OH (T=C, Si, Ge) with three nitrogen‐containing bases NCH, NH₃, and imidazole (IM) is carried out at the MP2/aug‐cc‐pVTZ level. TF₃OH can participate in two different types of noncovalent interactions: a hydrogen bond (HB) involving the hydroxyl proton and a tetrel bond (TB) with the tetel atom T. The strength of the HB is largely unaffected by the identity of T while the TB is enhanced as T grows larger. The HB is preferred over the TB for most systems, with the exception of GeF₃OH with either NH₃ or IM. MgCl₂ engages in a Mg⋅⋅⋅O Magnesium bond (Mg‐bond) with the TF₃OH O atom, which cooperatively enhances both the HB and TB. The HB strengthening is particularly large for the NH₃ or IM bases, and especially for CF₃OH, but is slowly reduced as the T atom grows larger. The TB enhancement, on the other hand, behaves in the opposite fashion, accelerating for the larger T atoms. As a bottom line, the Mg‐bond generally reinforces and accentuates the preference for the HB or TB that is already present in the dimer. The Mg‐bond is also responsible for a proton transfer in the HB configurations with NH₃ and IM.

中文翻译：

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通过镁键调节氢键和四氢键之间的竞争。

在MP2 / aug-cc-pVTZ水平上进行了由TF ₃ OH（T = C，Si，Ge）与三种含氮碱NCH，NH ₃和咪唑（IM）形成的络合物的计算研究。TF ₃ OH可以参与两种不同类型的非共价相互作用：涉及羟基质子的氢键（HB）和与teltel原子T的蝶形键（TB）。HB的强度在很大程度上不受T的身份的影响随着T的增大，TB会增强。在大多数系统中，HB比TB更可取，除了GeF ₃ OH和NH ₃或IM以外。MgCl ₂与TF ₃发生Mg⋅⋅⋅O镁键（Mg-bond）OH O原子，可协同增强HB和TB。对于NH ₃或IM碱，尤其是对于CF ₃ OH，HB的增强特别大，但随着T原子的增大，HB的增强缓慢降低。另一方面，TB增强以相反的方式表现，对于较大的T原子加速。作为底线，镁键通常会增强并加强对二聚体中已存在的HB或TB的偏爱。镁键还负责在NH ₃和IM的HB配置中进行质子转移。