Jump to main content
Jump to site search


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

Author affiliations

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.

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

Back to tab navigation

Publication details

The article was received on 22 Sep 2017, accepted on 21 Nov 2017 and first published on 23 Nov 2017


Article type: Paper
DOI: 10.1039/C7DT03579A
Citation: Dalton Trans., 2018, Advance Article
  •   Request permissions

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

    M. Winfough and G. Meloni, Dalton Trans., 2018, Advance Article , DOI: 10.1039/C7DT03579A

Search articles by author

Spotlight

Advertisements