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Figure 6
Halogen bonds present in the crystal structures. Dimer interaction energies in kJ mol−1 for harmonic refinement are given in brackets in the order optimized/HARanis/IAM/MM/MM(freeXH). (a) PT-2(Cl) (E = −4.9/−4.7/−5.3/−4.7/−4.5). (b) PT-8(Br) (E = −7.1/−6.8/−7.2/−6.8/n/a). (c) PT-10(I) (E = −35.9/−32.4/−31.2/−33.0/n/a).

IUCrJ
Volume 6| Part 5| September 2019| Pages 868-883
ISSN: 2052-2525
https://doi.org/10.1107/S2052252519007358