DOI: 10.1016/j.ssnmr.2008.03.003

Cation dinitrogen complexes [N2...X...N2]+, X= H+, Li+, Na+, Be2+, Mg2+

The complexes of dinitrogen with five cations (H⁺, Li⁺, Na⁺, Be²⁺ and Mg²⁺) up to four N₂ molecules have been calculated at the MP2/6-311++G(d,p) level. Energetic and geometric aspects have been determined together with absolute shieldings (GIAO). The atoms in molecules methodology has been used to analyze energy, charge and volume of these complexes.