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

• Published in: Dalton transactions : an international journal of inorganic chemistry 2018, Vol.47 (1), p.159-168
• Main Authors: Winfough, Matthew, Meloni, Giovanni
• Format: Article
• Language: English
• Subjects: Affinity; Atomizing; Basicity; Enthalpy; Mathematical analysis; Protons
• ISSN: 1477-9226; 1477-9234
• DOI: 10.1039/c7dt03579a

A systematic investigation on the potential basicity of the novel hyperlithiated species Li 3 F 2 O and Li 3 F 2 (OH) n ( n = 1, 2) based upon the superalkali cluster Li 3 F 2 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. A systematic investigation on the potential basicity of the novel hyperlithiated species Li 3 F 2 O and Li 3 F 2 (OH) n ( n = 1, 2) based upon the superalkali cluster Li 3 F 2 was conducted using high-level ab initio techniques.