A quantum chemistry investigation on the structure of lanthanide triflates Ln(OTf)3 where Ln = La, Ce, Nd, Eu, Gd, Er, Yb and Lu

Density functional theory has been used to probe the electronic structure, coordination number, optical properties and the vibration spectra of monolanthanide trifluoromethane sulfonate Ln(OTf)3 complexes where Ln = La, Ce, Nd, Eu, Gd, Er, Yb and Lu. The study reveals that the OTf group is bonded to Ln as a bidentate ligand. TDDFT calculations show that, for La(OTf)3, MLTC and HOMO–LUMO transitions in the UV-vis are strongly bathochromically shifted compared to those of Lu(OTf)3.