Optical and Nonlinear Optical Properties of Ln(Tp)2 where Ln= La, …, Lu, and Tp= tris (pyrazolyl) borate: a DFT+TD-DFT Study.
The molecular structure of Ln(Tp)_2 (where, Ln= La to Lu rare earths, and Tp = ring-unsubstituted tris (pyrazolyl) borate) complexes, is determined by DFT calculations at B3LYP/CEP-121G and PBE/TZP levels. Electronic, structural, thermodynamic properties, magnetic moment, static and dynamic polarizability (α and Δα) and hyperpolarizability (β, γ) of the title compounds are calculated by using B3LYP/CEP-121G in gas phase. The effect of solvent on nonlinear optical (NLO) response has been studied using DFT-CPCM model. Time dependent density functional theory (TD-DFT) and Slater’s transition state (TS) have also been used to calculate the optical absorption spectrum of the lanthanide complexes in gas phase. For the first time such a panel of properties has been calculated for the whole series of rare earths. The role of the 4f electrons vs the 5d electrons is discussed for all studied properties.