Y. Kameda, Y. Umebayashi, M. Takeuchi
May 12, 2007
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Journal
The journal of physical chemistry. B
Abstract
Time-of-flight neutron diffraction measurements were carried out for 6Li/7Li isotopically substituted 10 mol % LiPF6-propylene carbonate-d6 (PC-d6) 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, DeltaLi(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) A. The angle Li+...O=C bond angle has been determined to be 138(2) degrees.