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Organic superalkalis are carbon-based species possessing lower ionizationenergy than alkali atom. In the quest for new organic superalkalis, we studythe MC6Li6 (M = Li, Na, and K) complexes and their cations by decoratinghexalithiobenzene with an alkali atom using density functional theory. AllMC6Li6 complexes are planar and stable against dissociation into M + C6Li6fragments, irrespective of their charge. These complexes are stabilized bycharge transfer from M to C6Li6, although the back-donation of charges tends todestabilize neutral species. Furthermore, their degree of aromaticity increasesmonotonically from M = Li to K, unlike MC6Li6+ cations, which are not aromaticas suggested by their NICS values. The adiabatic ionization energies of MC6Li6(3.08-3.22 eV) and vertical electron affinities of MC6Li6+ (3.04-3.15 eV)suggest that MC6Li6 species form a new series of aromatic superalkalis. Thevariation of the ionization energy of MC6Li6 is found to be in accordance withthe NICS values of MC6Li6+. The superalkali nature of MC6Li6 and its relationwith NICS values are explained on the basis of the positive chargedelocalization. We believe that these species will not only enrich the aromaticsuperalkalis but also their possible applications will be explored.

MC6Li6 (M = Li, Na and K): A New Series of Aromatic Superalkalis