Computational Analyses of Structural Properties of the Dinitramide Ion, N(NO2)2(-), and Some Related Molecules: HN(NO2)2 and N(NO2)3

摘要

We have carried out ab initio SCF calculations of the structures of thedinitramide anion, N(NO2)2(-), and some related molecules: HN(NO2)2 and N(NO2)3. We have analyzed factors affecting their stabilities, and computed the proton affinity of N(NO2)2(-) as a measure of the acidity of HN(NO2)2 and the interaction energy of N(NO2)2(-) with NO2(+) to yield N(NO2)3. The proton affinity of N(NO2)2(-) was found to be considerably greater than that of NO2(-). (kr)