Compounds containing the thiophene moiety find several applications in physics and chemistry, such as electrical conduction, which depends on specific conformations to properly exhibiting the desired properties. In turn, chalcogen bonding has found to modulate the conformation of some N‐thiophen‐2‐ylfomamides. Since halogens participate in a kin interaction (halogen bonding) and are abundant in agrochemicals, pharmaceuticals, and materials, we have quantum‐chemically explored the interaction between organic halogen and thiophene as a conformational modulator in some model compounds. Although such interaction indeed appears, as demonstrated by atoms in molecules and natural bond orbital analysis, it is inefficient to control the conformational equilibrium. An energy decomposition analysis scheme demonstrated that halomethane and thiophene tend to move away from one another due to a core component (Pauli repulsion and exchange), which is mainly due to a deformation term. Therefore, chalcogen bonds with halogens appear weaker than with other chalcogens.

中文翻译：

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扩大噻吩中的硫属键以与卤素相互作用

含有噻吩部分的化合物在物理和化学领域有多种应用，例如导电，这取决于特定的构象才能正确表现出所需的特性。反过来，硫族键合可以调节一些构象氮-噻吩-2-基甲酰胺。由于卤素参与亲缘相互作用（卤素键合）并且在农用化学品、药物和材料中大量存在，因此我们通过量子化学方法探索了有机卤素和噻吩之间的相互作用，作为一些模型化合物中的构象调节剂。尽管这种相互作用确实存在，如分子中的原子和自然键轨道分析所证明的那样，但控制构象平衡的效率很低。能量分解分析方案表明，卤代甲烷和噻吩由于核心成分（泡利排斥和交换）而倾向于彼此远离，这主要是由于变形项。因此，硫属元素与卤素的键似乎比与其他硫属元素的键弱。