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

Bartashevich, E.; Stash, A.; Yushina, I.; Minyaev, M.; Bol'shakov, O.; Rakitin, O.; Tsirelson, V.

doi:10.1107/S2052520621005928

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 6
Profiles of electron density, ρ(r) and electrostatic potential φ(r) along the interatomic line for (a) HaB Cl⁻⋯Cl2(−x, −½ + y, $[3\over 2]$ −z); (b) TtB Cl⁻⋯C2(1 − x, −½ + y, $[3\over 2]$ −z); (c) ChB S2⋯Cl⁻(½ + x, ½ − y, 1 − z); (d) van der Waals interaction Cl2⋯S1(−x, ½ + y, $[3\over 2]$ − z). Arrows point to the electrophilic sites.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 77| Part 4| August 2021| Pages 478-487

https://doi.org/10.1107/S2052520621005928

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