当前位置:
X-MOL 学术
›
Acta Cryst. B
›
论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
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
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
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。