Solvation Structure of Li+ in Concentrated LiPF6−Propylene Carbonate Solutions

Time-of-flight neutron diffraction measurements were carried out for 6Li/7Li isotopically substituted 10 mol % LiPF6−propylene carbonate-d 6 (PC-d 6) solutions, in order to obtain structural information on the first solvation shell of Li+. Structural parameters concerning the nearest neighbor Li+···...

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Veröffentlicht in:	The journal of physical chemistry. B 2007-06, Vol.111 (22), p.6104-6109
Hauptverfasser:	Kameda, Yasuo, Umebayashi, Yasuhiro, Takeuchi, Munetaka, Wahab, Mohanmmad Abdul, Fukuda, Shuhei, Ishiguro, Shin-ichi, Sasaki, Motoya, Amo, Yuko, Usuki, Takeshi
Format:	Artikel
Sprache:	eng
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Zusammenfassung:	Time-of-flight neutron diffraction measurements were carried out for 6Li/7Li isotopically substituted 10 mol % LiPF6−propylene carbonate-d 6 (PC-d 6) solutions, in order to obtain structural information on the first solvation shell of Li+. Structural parameters concerning the nearest neighbor Li+···PC and Li+···PF6 - interactions were determined through least-squares fitting analysis of the observed difference function, ΔLi(Q). It has been revealed that the first solvation shell of Li+ consists in average of 4.5(1) PC molecules with an intermolecular Li+···O(PC) distance of 2.04(1) Å. The ∠Li+···OC bond angle has been determined to be 138(2)°.
ISSN:	1520-6106 1520-5207
DOI:	10.1021/jp072597b