Ab initio analysis on potential superbases of several hyperlithiated species: Li3F2O and Li3F2OHn (n = 1, 2)

Abstract

A systematic investigation on the potential basicity of the novel hyperlithiated species Li₃F₂O and Li₃F₂(OH)_n (n = 1, 2) based upon the superalkali cluster Li₃F₂ was conducted using high-level ab initio techniques. Equilibrium structures for both the neutral and anionic states in the gas-phase were identified and their relative stabilities using atomization enthalpies are analysed and compared with their respective proton affinities and gas-phase basicities. Our calculations, using a modified form of the CBS-QB3 composite method, identified several unique structures that possess superbase potential comparable to the proton affinity of Roger Alder's canonical Proton Sponge. The calculations show that, in general, as the number of hydroxide groups increase, so too does the proton affinity.