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Optical and Nonlinear Optical Properties of Ln(Tp)2 where Ln= La, …, Lu, and Tp= tris (pyrazolyl) borate: a DFT+TD-DFT Study.

Abstract

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.

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Publication details

The article was received on 24 Jun 2019, accepted on 09 Aug 2019 and first published on 09 Aug 2019


Article type: Paper
DOI: 10.1039/C9NJ03232K
New J. Chem., 2019, Accepted Manuscript

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    Optical and Nonlinear Optical Properties of Ln(Tp)2 where Ln= La, …, Lu, and Tp= tris (pyrazolyl) borate: a DFT+TD-DFT Study.

    D. Hannachi, M. F. Haroun, A. Khireddine and H. Chermette, New J. Chem., 2019, Accepted Manuscript , DOI: 10.1039/C9NJ03232K

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