Seel, AG;
Holzmann, N;
Imberti, S;
Bernasconi, L;
Edwards, PP;
Cullen, PL;
Howard, CA;
(2019)
Solvation of Na- in the Sodide Solution, LiNa·10MeNH2.
The Journal of Physical Chemistry B
, 123
(25)
10.1021/acs.jpcb.9b03792.
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Abstract
Alkalides, the alkali metals in their −1 oxidation state, represent some of the largest and most polarizable atomic species in condensed phases. This study determines the solvation environment around the sodide anion, Na–, in a system of co-solvated Li+. We present isotopically varied total neutron scattering experiments alongside empirical potential structure refinement and ab initio molecular dynamics simulations for the alkali–alkalide system, LiNa·10MeNH2. Both local coordination modes and the intermediate range liquid structure are determined, which demonstrate that distinct structural correlations between cation and anion in the liquid phase extend beyond 8.6 Å. Indeed, the local solvation around Na– is surprisingly well defined with strong solvent orientational order, in contrast to the classical description of alkalide anions not interacting with their environment. The ion-paired Li(MeNH2)4+·Na– species appears to be the dominant alkali–alkalide environment in these liquids, whereby Li+ and Na– share a MeNH2 molecule through the amine group in their primary solvation spheres.
| Type: | Article |
|---|---|
| Title: | Solvation of Na- in the Sodide Solution, LiNa·10MeNH2 |
| Location: | United States |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1021/acs.jpcb.9b03792 |
| Publisher version: | https://doi.org/10.1021/acs.jpcb.9b03792 |
| Language: | English |
| Additional information: | This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited. https://creativecommons.org/licenses/by/4.0/ |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10076458 |
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