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Hydration effect on electronic structure and stability of superalkali cation Li3+

Abstract

The interaction of superalkali cation Li3+ with water molecules, as well as the structures and stability of the resulting water complexes are theoretically studied at the MP2/6-311++G(d, p) level. A great number of geometrical configurations were obtained for the Li3+(H2O)n (n = 1–5) complexes and Li3+ is found to have a maximum coordination number of four. Natural population analysis shows that the charge distribution of Li3+ becomes seriously uneven upon the interaction with five water molecules, so it loses ring conjugation and splits in the lowest-energy isomer of Li3+(H2O)5. Localized molecular orbital energy decomposition analysis indicates a dominant contribution of electrostatic interaction to the binding of water molecules to Li3+, which is similar to the case of lithium ion hydrates. However, as the number of water ligands reaches five, the contribution of exchange-repulsion energy exhibits a sharp increase and even exceeds that of the electrostatic term.

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Publication details

The article was received on 06 Feb 2018, accepted on 02 May 2018 and first published on 02 May 2018


Article type: Paper
DOI: 10.1039/C8CP00862K
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Hydration effect on electronic structure and stability of superalkali cation Li3+

    J. Hou, D. Wu, J. Liu, S. Li, D. Yu and Y. Li, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP00862K

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