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Bonding features in Appel's salt from the orbital-free quantum crystallographic perspective
Acta Crystallographica Section B ( IF 2.684 ) Pub Date : 2021-07-27 , DOI: 10.1107/s2052520621005928
Ekaterina Bartashevich , Adam Stash , Irina Yushina , Mikhail Minyaev , Oleg Bol'shakov , Oleg Rakitin , Vladimir Tsirelson

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.

中文翻译:

从无轨道量子晶体学角度看阿佩尔盐中的键合特征

结合使用单晶高分辨率 X 射线衍射数据和无轨道量子晶体学方法研究了 4,5-二氯-1,2,3-二噻唑氯化物(阿佩尔盐)晶体中的键合特性。基于 QTAIM 的拓扑模型显示了 S-C 和 S-N 键与倍半侧类型的接近,并在 l,2,3-二噻唑鎓杂环中建立了低 S-S 键顺序。发现静电势在S1和S2原子盆的原子间零通量表面的交界处带有一个公共正区域的痕迹;同时,每个粒子的交换能量密度在这里完美地显示了两个独立的最小值,两条键路径穿过它们。因此,对分子间相互作用 Cl - ...S1 和 Cl -…由位于 S-S 键中心附近的常见氯阴离子形成的 S2 被归类为硫属元素键。
更新日期:2021-08-05
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