Abstract
Theoretical studies on the lanthanide and actinide triflate complexes M(OTf) n where M = La, Ce, Gd, Yb, Lu, Th, U, Np, Pu, Am, Cm, Bk, and No; n = 3 and 4, are carried out using functional density theory (DFT). The study of An(OTf)3 complexes showed that the three OTf groups are bidentate, generating a trigonal prism (TP). Two limiting structures of TP are observed; the most distorted is the thorium triflate Th(OTf)3 and the ideal one is U(OTf)3. The highest population contribution of 5d orbital compared to 5f orbital in Th–O bond of Th(OTf)3 explains the distortion. The intramolecular rearrangement of the OTf ligands in Ln(OTf)3 generates two conformers. In Yb(OTf)3, the pseudo-eclipsed and the staggered conformations are stable and can be isolated.
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