Herein, the potentiality of carbon-containing molecules (W–C–F₃, where W is a withdrawing atom or group) to interact with Lewis bases (B), Lewis acids (A) and σ–hole-containing molecules (X₂) with W–C···B/A/X₂ angle of 180° was reported. ⁻σ–hole and ⁺σ–hole terminologies were implemented to describe the interactions of W–C–F₃ with nucleophilic and electrophilic sites, respectively. To characterize such interactions, quantum mechanical calculations including geometrical optimization, ^±σ–hole test, interaction energy calculation, quantum theory of atoms in molecules (QTAIM) and noncovalent interaction (NCI) index calculation were performed at MP2/aug-cc-pVTZ(PP) level of theory. The results showed (1) the electrostatic potentiality of the W–C–F₃ molecules to favorably interact with Lewis bases and acids, (2) the dependency of ^±σ–hole interaction energies on the σ–hole size of the tetrel atom and (3) descending of interaction energies in the order W–C–F₃···B > W–C–F₃···X₂ > W–C–F₃···A. QTAIM, and NCI calculations revealed the noncovalent nature of the ^±σ–hole interactions. Further, an investigation on F–C–X₃ model was carried out to highlight the emerging role of X₃ atoms in ^±σ–hole interactions. Comprising of the findings, the most favorable interaction energies were denoted when the F–C–X₃ interact with X₂ molecules compared to those with B and A molecules.

中文翻译：

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含碳分子与路易斯碱，酸和二卤素的±σ-孔相互作用的比较研究

此处，含碳分子（W–C–F ₃，其中W是一个抽出原子或基团）与路易斯碱（B），路易斯酸（A）和含σ孔的分子（X ₂）相互作用的潜力），其中W–C··B / A / X _2的角度为180°。^−实施了σ孔和⁺ σ孔术语来分别描述W–C–F ₃与亲核位点和亲电子位点的相互作用。为了表征这种相互作用，量子力学计算包括几何优化，^±在MP2 / aug-cc-pVTZ（PP）的理论水平上进行了σ孔测试，相互作用能计算，分子中原子的量子理论（QTAIM）和非共价相互作用（NCI）指数计算。结果表明：（1）W–C–F ₃分子具有与路易斯碱和酸发生良好相互作用的静电势能；（2）^± σ-空穴相互作用能对蝶形原子σ-孔径的依赖性。 （3）相互作用能的降序为W–C–F ₃ ···B> W–C–F ₃ ···X ₂  > W–C–F ₃ ···A。QTAIM和NCI计算揭示了^± σ-孔相互作用的非共价性质。进一步，对FC–X ₃的调查进行模型以突出X ₃原子在^± σ-空穴相互作用中的新兴作用。包括这些发现，与B和A分子相比，当F–C–X ₃与X ₂分子相互作用时，表示出最有利的相互作用能。