Unraveling the solvation geometries of the lanthanum(III) bistriflimide salt in ionic liquid/acetonitrile mixtures
A synergic approach combining molecular dynamics (MD) and X-ray absorption spectroscopy (XAS) has been used to investigate the structural properties of the La(Tf2N)3 salt (where Tf2N = bistriflimide or bis(trifluoromethansulfonyl)imide) dissolved into several mixtures of acetonitrile and the 1,8-bis(3-methylimidazolium-1-yl)octane bistriflimide (C8(mim)2(Tf2N)2) ionic liquid (IL), with the IL molar fraction (χIL) ranging from 0 to 1. The XAS and MD results show that major changes take place in the La3+ first solvation shell when moving from pure acetonitrile to pure C8(mim)2(Tf2N)2.