A quantum chemical study was accomplished on the σ-hole interactions of the barely explored group IV elements, for the first time, in the absence and presence of the positively and negatively directed external electric field (EEF). The analyses of molecular electrostatic potential addressed the occurrence of the σ-hole on all the inspected tetrel atoms, confirming their salient versatility to engage in σ-hole interactions. MP2 energetic findings disclosed the occurrence of favorable σ-hole interactions within the tetrel bonding complexes. The tetrel bonding interactions became stronger in the order of C < Si < Ge < Sn for F–T–F₃···FH complexes with the largest interaction energy amounting to −19.43 kcal/mol for the optimized F–Sn–F₃···FH complex under the influence of +0.020 au EEF. The interaction energy conspicuously evolved by boosting the magnitude of the positively directed EEF value and declining the negatively directed EEF one. The decomposition analysis for the interaction energies was also executed in terms of symmetry-adapted perturbation theory, illuminating the dominant electrostatic contribution to all the studied complexes’ interactions except carbon-based interactions controlled by dispersion forces. The outcomes that emerged from the current work reported significantly how the direction and strength of the EEF affect the tetrel-bonding interactions, leading to further improvements in the forthcoming studies of supramolecular chemistry and materials science.

中文翻译：

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外电场对 (FTF3…FH) 配合物（T = C、Si、Ge 和 Sn）中 Tetrel 键合相互作用的影响

在正负外电场 (EEF) 不存在和存在的情况下，首次对几乎没有探索过的 IV 族元素的 σ-空穴相互作用进行了量子化学研究。分子静电势的分析解决了所有被检查的四星原子上 σ 孔的发生，证实了它们参与 σ 孔相互作用的显着多功能性。MP2 能量发现揭示了在 tetrel 键合复合物中发生了有利的 σ-空穴相互作用。F-T-F ₃的四角形键合相互作用按照 C < Si < Ge < Sn 的顺序变得更强......FH 配合物的最大相互作用能达到 -19.43 kcal/mol，用于优化的 F-Sn-F ₃···FH 复合体在 +0.020 au EEF 的影响下。通过提高正向 EEF 值的大小和降低负向 EEF 值，相互作用能显着演变。相互作用能的分解分析也根据对称性适应微扰理论进行，阐明了除受色散力控制的碳基相互作用之外的所有研究配合物相互作用的主要静电贡献。当前工作产生的结果显着报告了 EEF 的方向和强度如何影响 tetrel 键合相互作用，从而进一步改进即将进行的超分子化学和材料科学研究。