The 2,2,4,4-tetrafluoro-1,3-dithietane···NH3 complex: A rotational study reveals a N···σ-hole interaction

Abstract 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.