Sequential bond energies, electrostatic interactions, structures and end-on σ-donation in H+∙N21−3 clusters: Theoretical study

Abstract

The structures and binding energies have been determined and examined at the level of the MP2/aug-cc-pVTZ method of calculations. These data indicate that a linear configuration is obtained for the mono- and di-ligated complexes, whereas a tee-shaped structure is determined for the $H^{+}\bullet {\left(N_2\right)}_3$complex. The binding energy in these complexes increases with the number of N₂ ligands in the complex. The sequential bond dissociation energy was found to follow the trend: $H^{+}\bullet N_2>H^{+}\bullet {\left(N_2\right)}_2>H^{+}\bullet {\left(N_2\right)}_3$. This trend is in good agreement with the variation detected in the ion⋅⋅⋅quadrupole interaction. Our results show that these complexes are an example of covalently end-on-bonded N₂ adducts with H⁺ ions.