Chemical Physics Letters, Vol.648, 152-155, 2016
OLi3O- anion: Designing the strongest base to date using OLi3 superalkali
LiO- (proton affinity = 1785 kJ/mol) is the strongest base reported in the literature, followed by CH3- (proton affinity = 1743 kJ/mol). Using ab initio and DFT calculations, we propose the design of a novel base OLi3O-, by interacting OLi3 superalkali with O atom, which is even more basic than LiO-. The proton affinity of OLi3O- isomers lies in the range 1803-1928 kJ/mol. This strongest base is kinetically and thermodynamically stable, which can be synthesized by reacting Li2O with LiO- at least in gas phase. This study may provide suitable path to the experimentalists to further explore this novel species. (C) 2016 Elsevier B.V. All rights reserved.