An ab initio study of the properties of some lithium-bonded complexes – Comparison with their hydrogen-bonded analogues

Abstract

Ab initio calculations have been carried out on a series of complexes formed between lithium fluoride, chloride and bromide on the one hand, and ammonia, water, phosphine and hydrogen sulfide on the other. The calculations were performed using the Gaussian-09 program, at the second order level of Møller–Plesset perturbation theory and with Dunning’s augmented correlation-consistent polarized valence triple-zeta basis set. The properties studied were the molecular structures, interaction energies and vibrational spectra. The results have been compared with those for an analogous set of complexes formed between the three acids hydrogen fluoride, chloride and bromide, and the same four Lewis bases. Common features between the properties of both sets of complexes have been highlighted, and the differences rationalized.