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.).
Hannachi
Douniazed
D
Laboratoire Chimie des matériaux et des vivants: Activité, Réactivité, Université El-Hadj Lakhdar, Batna, Algérie.
Ouddai
Nadia
N
Chermette
Henry
H