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Issue 21, 2012
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Li+ cation coordination by acetonitrile—insights from crystallography

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Abstract

Solvation is a critical factor for determining the properties of electrolytes and lithium reagents, but only limited information is available about the coordination number for Li+ cations in solution with different solvents. The present manuscript examines the manner in which acetonitrile (AN) fully solvates Li+ cations. The results are also likely pertinent to other nitrile and dinitrile solvents. In particular, the crystal structure for a (AN)6:LiPF6 solvate is reported—this is the first 6/1 AN/Li solvate structure to be determined. The structure consists of Li+ cations fully solvated by four AN molecules (i.e., [(AN)4Li]+ species), uncoordinated PF6 anions and uncoordinated AN molecules (two per Li+ cation). This structure validates, in part, density functional theory (DFT) calculations which predict that there is little to no energetic benefit to coordinating Li+ cations with more than four AN solvent molecules.

Graphical abstract: Li+ cation coordination by acetonitrile—insights from crystallography

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Publication details

The article was received on 26 Jun 2012, accepted on 27 Jun 2012 and first published on 27 Jun 2012


Article type: Paper
DOI: 10.1039/C2RA21290K
Citation: RSC Adv., 2012,2, 8014-8019
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    Li+ cation coordination by acetonitrile—insights from crystallography

    D. M. Seo, P. D. Boyle, O. Borodin and W. A. Henderson, RSC Adv., 2012, 2, 8014
    DOI: 10.1039/C2RA21290K

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