Anion−π and π−π Cooperative Interactions Regulating the Self-Assembly of Nitrate−Triazine−Triazine Complexes

摘要: We theoretically investigate the cooperative enhancement of interactions between anions and electron-deficient aromatics by π−π stacking, focusing on recent crystallographic observation anion−π−π in a synthesized coordination compound based 1,3,5-triazine moieties. Using combination state-of-the-art dispersion-corrected density functional quantum Monte Carlo calculations, we rationalize unusual structural features observed this nitrate−triazine−triazine complex. show that triazine rings are staggered bent slip with respect to each other nitrate bound off-center T-like configuration. Our results indicate stacking is not simply enforced triazines within particular crystal structure but regulated anion−π interactions. In complex, effect amounts 6% total binding energy. Ways further increase energetic enh...