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ORIGINAL ARTICLE

Synthesis, Structure Study, First-Principles Investigations and Luminescence Properties of Europium and Terbium Complexes Bakhat Ali 1,2 & Helio A. Stefani 1 & Muhammad Imran 3,4 & Ahmad Irfan 3,5 & Mohammed A. Assiri 3 & Maria Claudia F. C. Felinto 6 & Muhammad Khalid 2 & Abdullah G. Al-Sehemi 3 Received: 20 June 2020 / Accepted: 24 August 2020 # Springer Science+Business Media, LLC, part of Springer Nature 2020

Abstract The synthesis of 1-benzyl-2-((2-Aminoethyl) amino)-5-oxopyrrolidine-3,4-diyl diacetate (boad), an oxopyrrolidine type ligand; designed to coordinate lanthanides (Eu3+ and Tb3+) to get luminescent material. The target complexes showed good photoluminescence properties, which indicate that this type of compound can be used as sensitizers having luminescence for the green (Tb3+) and red (Eu3+) emission. The obtained results revealed that sensitizer efficiency can be improved by adding ligands like acac (Eu(acac)3, which has also enhanced the luminescence quantum output and period for Eu3+ ions. The ground state geometries were developed by using density functional theory at B3LYP/6-31G** level. The charge transfer analysis and electronic properties were performed. The Europium and Terbium complexes formation with boad ligand was explored based on molecular electrostatic potential, MDC-q charges, and frontier molecular orbitals (FMOs) analysis. Keywords Tartaric acid . Oxopyrrolidine . Europium . Terbium . Lanthanide complexes . Photoluminescence: Density functional theory

Introduction The fluorescence-based sensors, solar thermophotovoltaic, and light-beam diodes (single-photon sources) are based on emission, which is not an intrinsic worth of luminescent

* Bakhat Ali [email protected] * Muhammad Imran [email protected] 1

Departamento de Farmácia, Faculdade de Ciências Farmacêuticas, Universidade de São Paulo, São Paulo, SP, Brazil

2

Department of Chemistry, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan 64200, Pakistan

3

Department of Chemistry, Faculty of Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia

4

Department of Chemistry, Ghazi University Dera Ghazi Khan, Dera Ghazi Khan, Pakistan

5

Research Center for Advanced Materials Science (RCAMS), King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia

6

Instituto de Pesquisas Energéticas e Nucleares, IPEN, São Paulo, SP 05508-900, Brazil

material. Emission originates as a result of the interface between its electromagnetic environment and the material. The emission features changes with the alteration with modification of the environment have possible utilization with integrated photonics, sensing, and solar energy transformation [1]. Due to their light emission properties, lanthanide ion complexes have applications in areas ranging from fluoroimmunoassays to materials science [2]. The ligands play a key role in absorbing energy in demand to acquire strongly luminescent complexes. The lanthanide ions exhibit ample dimension with photonic utili