Molecular Complexes of Pentazolo[1,2-a]pentazole, N8
A theoretical study of the complexes formed by pentazolo[1,2-a]pentazole, N8, with neutral electron donors, hydrogen-bond donors, and anions has been carried out at the B3LYP and MP2 computational levels. In addition, the clusters formed by two, three, and four molecules of N8 have been studied. The results show that, in general, the interaction of the central N−N bond is preferred over the formation of a HB complex with neutral molecules. A comparison of the energetic results for the N8 complexes obtained in the present article with those for analogous complexes of C6F6 demonstrates that the N8 complexes exhibit a stronger interaction with both neutral and anionic systems. Small cooperative effects are observed in the calculated clusters of N8.