Bonding features in Appel's salt from the orbital-free quantum crystallographic perspectiveстатья
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Аннотация:Bonding properties in the crystal of 4,5-dichloro-l,2,3-dithiazolium chloride (Appel’s salt) were studied using a combination of single-crystal high-resolution X-ray diffraction data and the orbital-free quantum crystallography approach. A QTAIM-based topological model shows the proximity of S—C and S—N bonds to the sesquialteral type and establishes the low S—S bond order in the l,2,3-dithiazolium heterocycle. It is found that the electrostatic potential carries the traces of a common positive area on the junction of interatomic zero-flux surfaces of S1 and S2 atomic basins; meanwhile the exchange energy density per particle shows perfectly here two separate minima through which the two bond paths run. Thus, the pair intermolecular interactions Cl-...S1 and Cl-...S2 formed by the common chloride anion placed near the center of the S—S bond are categorized as chalcogen bonds.