Cation dinitrogen complexes [N(2)...X...N(2)]+, X+=H+, Li+, Na+, Be(2+), Mg(2+).
The complexes of dinitrogen with five cations (H(+), Li(+), Na(+), Be(2+) and Mg(2+)) up to four N(2) 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.
Alkorta
Ibon
I
Instituto de Química Médica (CSIC), Juan de la Cierva, 3, E-28006 Madrid, Spain. ibon@iqm.csic.es
Elguero
José
J