Solvation structure of lanthanide(iii) bistriflimide salts in acetonitrile solution: A molecular dynamics simulation and EXAFS investigation
A synergic approach combining molecular dynamics (MD) and extended X-ray absorption fine structure (EXAFS) spectroscopy has been used to investigate weak-concentrated (0.1 M) acetonitrile solutions of La(Tf2N)(3) and Dy(Tf2N)(3) salts (where Tf2N is the bis(trifluoromethanesulfonyl)imide). The MD simulations show that contact ion pairs between the Ln(3+) cations and the Tf2N- anions are formed in the solutions. This finding has been experimentally confirmed by the analysis of the Ln K-edge EXAFS experimental signals of the two solutions.