Crystal structures of the hexa­fluorido­phosphate salts of the isomeric 2-, 3- and 4-cyano-1-methyl­pyridinium cations and determination of solid-state inter­action energies

Mague, J.T.; Larrabee, E.; Olivier, D.; Vaccaro, F.; Riley, K.E.; Koplitz, L.V.

doi:10.1107/S2056989018011003

Acta Crystallographica Section E
Acta Crystallographica
Section E CRYSTALLOGRAPHIC COMMUNICATIONS

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Figure 12
2-CMP⁺⋯PF₆⁻ interactions. BLYP-D3/def2-TZVP/SMD interaction energies (kcal mol⁻¹) for these complexes are: −19.0 (green), −16.9 (cyan), −15.9 (purple), and −15.7 (yellow).

CRYSTALLOGRAPHIC
COMMUNICATIONS

ISSN: 2056-9890

Volume 74| Part 9| September 2018| Pages 1322-1329

https://doi.org/10.1107/S2056989018011003

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