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Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, volume 77, issue 4, pages 478-487

Bonding features in Appel's salt from the orbital-free quantum crystallographic perspective

Publication typeJournal Article
Publication date2021-07-22
Quartile SCImago
Q2
Quartile WOS
Q3
Impact factor1.9
ISSN20525192, 20525206
Materials Chemistry
Metals and Alloys
Electronic, Optical and Magnetic Materials
Atomic and Molecular Physics, and Optics
Abstract

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.

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Bartashevich E. et al. Bonding features in Appel's salt from the orbital-free quantum crystallographic perspective // Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 2021. Vol. 77. No. 4. pp. 478-487.
GOST all authors (up to 50) Copy
Bartashevich E., Stash A., Yushina I. D., Minyaev M. E., Bol'shakov O., Rakitin O. A., Tsirel’son V. S. Bonding features in Appel's salt from the orbital-free quantum crystallographic perspective // Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 2021. Vol. 77. No. 4. pp. 478-487.
RIS |
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RIS Copy
TY - JOUR
DO - 10.1107/S2052520621005928
UR - https://doi.org/10.1107%2FS2052520621005928
TI - Bonding features in Appel's salt from the orbital-free quantum crystallographic perspective
T2 - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
AU - Bartashevich, Ekaterina
AU - Stash, Adam
AU - Yushina, Irina D.
AU - Minyaev, Mikhail E.
AU - Bol'shakov, Oleg
AU - Rakitin, Oleg A.
AU - Tsirel’son, V. S.
PY - 2021
DA - 2021/07/22 00:00:00
PB - International Union of Crystallography (IUCr)
SP - 478-487
IS - 4
VL - 77
SN - 2052-5192
SN - 2052-5206
ER -
BibTex |
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BibTex Copy
@article{2021_Bartashevich
author = {Ekaterina Bartashevich and Adam Stash and Irina D. Yushina and Mikhail E. Minyaev and Oleg Bol'shakov and Oleg A. Rakitin and V. S. Tsirel’son},
title = {Bonding features in Appel's salt from the orbital-free quantum crystallographic perspective},
journal = {Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials},
year = {2021},
volume = {77},
publisher = {International Union of Crystallography (IUCr)},
month = {jul},
url = {https://doi.org/10.1107%2FS2052520621005928},
number = {4},
pages = {478--487},
doi = {10.1107/S2052520621005928}
}
MLA
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MLA Copy
Bartashevich, Ekaterina, et al. “Bonding features in Appel's salt from the orbital-free quantum crystallographic perspective.” Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, vol. 77, no. 4, Jul. 2021, pp. 478-487. https://doi.org/10.1107%2FS2052520621005928.
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