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Figure 8
The charge density in a trimer of tetra­chloro­semiquionone radical anions from the salt with the 4-di­methyl­amino-N-methyl­pyridinium (4-damp) cation (Molčanov et al., 2018aBB64). (a) The experimentally determined electrostatic potential mapped onto an electron-density isosurface of 0.5 e Å−3 (red: −0.1, blue: 1.0 e Å−1). (b) The topology of the experimental electron density between two rings in a trimer. Bonding critical points (3,−1) are depicted as red dots, ring critical points (3,+1) as light blue and cage critical points (3,+3) as violet. (c) The HOMOs in a dimer calculated by DFT [M05-2X/6-311G(d,p)].

IUCrJ
Volume 6| Part 2| March 2019| Pages 156-166
ISSN: 2052-2525
https://doi.org/10.1107/S2052252519000186