Solid-state Luminescence Properties, Hirshfeld Surface Analysis and DFT Calculations of Mononuclear Lanthanide Complexes (Ln = Eu, Gd, Tb, Dy) Containing 4'-phenyl-2,2':6',2″-terpyridine

Overview

Journal Inorganica Chim Acta

Date 2021 Jun 3

PMID 34079145

Citations 3

Authors

Li Ling Cai

Ya Tao Hu

Yan Li

Kai Wang

Xiu Qing Zhang

Gilles Muller

Xue Ming Li

Gui Xia Wang

Affiliations

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Abstract

Four mononuclear lanthanide complexes containing 4'-phenyl-2,2':6',2″-terpyridine (ptpy), [Ln(NO)(ptpy) (HO)] (Ln = Eu (), Gd (), Tb (), Dy ()), were solvothermally synthesized and characterized via elemental analysis, infrared spectroscopy, thermogravimetric analysis, single-crystal X-ray diffraction, and powder X-ray diffraction. Hirshfeld surfaces and the solid-state luminescence properties of the complexes were investigated. The 3-D Hirshfeld surface and 2-D fingerprint plots show that the main interactions are the O H/H O intermolecular interactions in -. Solid-state luminescence investigation reveals that Gd complex displays a ligand-centered emission and the Eu, Tb and Dy complexes , and show the characteristic lanthanide-centered luminescence upon UV excitations. The Eu and Tb complexes exhibit red (CIE: 0.6549, 0.3447) and green (CIE: 0.3760, 0.5412) luminescence in the solid state with quantum yields of 16.8% and 0.8% and lifetimes of 0.545 and 0.043 ms, respectively. Density functional theory (DFT) calculations were conducted to unravel the HOMO-LUMO energy gaps of the structures of ptpy and complexes and .

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