Novel Hückel stabilised azole ring-based lithium salts studied by ab initio Gaussian-3 theory

Gaussian-3 theory calculations have been performed for a new family of lithium salts with heterocyclic anions–Li+[N5C2n]− (0 ≤ n ≤ 5). Eight different anions and the most stable 1∶1 lithium ion pairs have been studied for each anion. The lithium ion affinity of the anions decreases with the gradual CN-substitution and is thus lowest for the [N5C10]− anion. The stability vs. oxidation, inferred from the HOMO values, is large for all anions. In addition, the volume and aromaticity of the anions have been evaluated.