The existence of cation-cation π-π stacking in the 1,2,4-triazolium-dinitramide tetramer and 1,2,4-triazolium-chloride tetramer (two cations and two anions) is predicted based on the structures optimized using second-order perturbation theory (MP2). In the most stable tetramer structure of 1,2,4-triazolium-dinitramide, π-π stacking is formed with an interplane distance of 3.2 Å and a parallel displacement of 1.4 ∼Å. In the most stable tetramer structure of 1,2,4-triazolium-chloride, π-π stacking is formed with an interplane distance of 2.9 ∼Å and a parallel displacement of ∼1.0 Å.
ASJC Scopus subject areas
- Colloid and Surface Chemistry