The energy barrier to reorientationa motion of the triflouromethyl group in lithium trifluormathanesulphonate and its complex with poly(ethylene oxide): a comparison between modelling and NMR relaxation measurements

Moore, Elaine A.; Mortimer, Michael; Wigglesworth, Christopher and Williams, Martin A.K. (1999). The energy barrier to reorientationa motion of the triflouromethyl group in lithium trifluormathanesulphonate and its complex with poly(ethylene oxide): a comparison between modelling and NMR relaxation measurements. Chemical Physics Letters, 308(5-6) pp. 503–508.

DOI: https://doi.org/10.1016/S0009-2614(99)00626-0

Abstract

Molecular modelling is used to calculate the barrier heights to reorientation for the trifluoromethyl group, CF₃, in both lithium trifluoromethanesulphonate, LiCF₃SO₃, and the crystalline complex of this salt with poly(ethylene oxide), PEO. The calculated barrier heights are compared with those determined from ¹⁹F spin–lattice relaxation studies. In the case of LiCF₃SO₃, fluorine–fluorine non-bonded interactions are shown to play a dominant role in determining the barrier height to CF₃ group reorientation and optimised Lennard-Jones parameters for this interaction are determined. In the crystalline complex, PEO₃·LiCF₃SO₃, it is suggested that CF₃ group reorientation is strongly influenced by segmental motions of the PEO chain.

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