In this manuscript a curious behavior observed in the solid state of several X-ray structures retrieved from the Cambridge structural database (CSD) is described and analyzed. These structures have in common the presence of a metalloid–metalloid pnictogen (Pn)–chalcogen (Ch) covalent bond (i.e., Sb–Te bond) in the structure. The Sb–Te bond presents different σ-holes at both ends of the bond in terms of size and intensity. These compounds have a tendency to form short intermolecular Sb•••Te interactions in the solid state. The aim of this work is to investigate, by using dispersion-corrected density functional theory (DFT-D3) calculations, whether the Sb•••Te contacts observed in the solid state correspond to PnB (Sb is the Lewis acid) or ChB (Te is the Lewis acid). Moreover, using two model stibanyl telluranes, the interaction energies with a series of Lewis bases and anions using both ends of the Sb–Te covalent bond have been computed to investigate which side (PnB or ChB donor) is able to establish stronger interactions with common electron rich atoms. Finally, several computational tools such as the quantum theory of atoms-in-molecules (QTAIM), noncovalent interaction plot (NCIPlot) index and electron localization (ELF) function (2D and 3D maps) have been used to further characterize the physical nature of the Sb•••Te interactions. The results reported herein suggest that in the Sb•••Te contacts the Te atom acts as σ-hole donor and the Sb as electron density donor.

在这份手稿中，描述和分析了在从剑桥结构数据库 (CSD) 检索到的几个 X 射线结构的固态中观察到的奇怪行为。这些结构的共同点是在结构中存在准金属-准金属色素 (Pn)-硫属元素 (Ch) 共价键（即 Sb-Te 键）。Sb-Te 键在键的两端在尺寸和强度方面呈现不同的 σ 孔。这些化合物倾向于在固态下形成短的分子间 Sb•••Te 相互作用。这项工作的目的是通过使用色散校正密度泛函理论 (DFT-D3) 计算，研究在固态中观察到的 Sb•••Te 触点是否对应于 PnB（Sb 是路易斯酸）或 ChB（ Te是路易斯酸）。此外，使用两种型号的锑化碲烷，已经计算了使用 Sb-Te 共价键两端的一系列路易斯碱和阴离子的相互作用能，以研究哪一侧（PnB 或 ChB 供体）能够与常见的富电子原子建立更强的相互作用。最后，分子中原子的量子理论 (QTAIM)、非共价相互作用图 (NCIPlot) 指数和电子定位 (ELF) 函数（2D 和 3D 映射）等几种计算工具已被用于进一步表征Sb•••Te 相互作用。此处报告的结果表明，在 Sb•••Te 接触中，Te 原子充当 σ 空穴供体，Sb 充当电子密度供体。