Optical and nonlinear optical properties of Ln(Tp), where Ln = La,...,Lu and Tp = tris(pyrazolyl)borate: a DFT+TD-DFT study

• Published in: New journal of chemistry 2019-09, Vol.43 (36), p.14377-14389
• Main Authors: Hannachi, Douniazed, Haroun, Mohamed Fahim, Khireddine, Ahlem, Chermette, Henry
• Format: Article
• Language: English
• ISSN: 1144-0546; 1369-9261
• DOI: 10.1039/c9nj03232k

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, and thermodynamic properties, magnetic moment, and static and dynamic polarizability ( α and Δ α ) and hyperpolarizability ( β , γ ) of the title compounds are determined by using B3LYP/CEP-121G in gas phase. The effect of solvent on nonlinear optical (NLO) response has been studied using the 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 4f electrons vs. 5d electrons is discussed for all studied properties. DFT calculations of electronic, structural, thermodynamic properties, magnetic moment, static and dynamic polarizability and hyperpolarizability of Ln(Tp) 2 (Ln = rare earths, Tp = ring-unsubstituted tris(pyrazolyl)borate) complexes.