Six isotopologues of the 2,2,4,4-tetrafluoro-1,3-dithietane⋯ammonia complex were characterized by rotational spectroscopy. Accurate molecular structures of the observed dimer were obtained combining quantum chemical calculations and experimental results employing Kraitchman’s equations. To further investigate the non-covalent interactions between the two subunits, the nuclear quadrupole hyperfine structure was analyzed and interpreted. Additionally, natural bond orbital and non-covalent interactions analyses were applied. A N⋯S σ-hole interaction characterizes the structure of the observed complex.

中文翻译：

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2,2,4,4-四氟-1,3-二硫杂环丁烷NH ₃络合物：旋转研究揭示了N⋯σ-孔相互作用

通过旋转光谱法表征了2,2,4,4-四氟-1,3-二硫杂环戊烷氨络合物的六个同位素。结合量子化学计算和使用Kraitchman方程的实验结果，获得了观察到的二聚体的准确分子结构。为了进一步研究两个亚基之间的非共价相互作用，分析和解释了核四极超精细结构。另外，应用了自然键轨道和非共价相互作用分析。AN⋯Sσ-空穴相互作用表征了观察到的复合物的结构。