Activation of dinitrogen (N2) with a superalkali species, Li3F2

The capability of the superalkali Li_3 F_2 to activate dinitrogen (N_2) is presented. The (Li_3 F_2 )_n N_2 clusters (n = 1 – 6) were investigated first at the MP2/6-311+G(3d2f,2df,2p)//B3LYP/6-311G(2d,d,p) level of theory. Clusters up to n = 4 were also optimized through the CBS-QB3 composite model. The complete dissociation of N_2 was confirmed through visualized molecular orbitals and bond order calculation. The N-N bond is weakened by the addition of Li_3 F_2 superalkali units. The enthalpy of atomization (Δ_at H_0^°) and formation (Δ_f H_0^°), charge flows (∆q), binding energies, and the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) are calculated to help explaining the N_2 activation.