Electronic properties and metal-ligand bonding situation in Eu(III) complexes containing tris(pyrazolyl)borate and phenantroline ligands

Parreira, Renato L. T.; Nassar, Eduardo J.; Silva, Éder Henrique da; Rocha, Lucas A.; Bergamo, Pedro A. de S.; Ferreira, Camila M.A.; Kar, Tapas; Fonseca, David E.P.; Coimbra, Daniel F.; Caramori, Giovanni F.

doi:10.1016/j.jlumin.2016.10.023

Cited by 10 publications

(7 citation statements)

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“…Such photophysical process of Ln (III) ions sensitization is often referred as antenna effect. Due to the wide application potential of lanthanoid complexes and the unique antenna effect their photoluminescence properties have been extensively studied in solution [ 17 , 18 , 19 ], sol gel glasses [ 20 , 21 ], ionogels [ 22 ], liquid crystals [ 23 ], polymer matrices and into inorganic hosts or in metal-organic frameworks (MOFs) [ 24 , 25 , 26 ].…”

Section: Introductionmentioning

confidence: 99%

Luminescent Complexes of Europium (III) with 2-(Phenylethynyl)-1,10-phenanthroline: The Role of the Counterions

et al. 2021

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New antenna ligand, 2-(phenylethynyl)-1,10-phenanthroline (PEP), and its luminescent Eu (III) complexes, Eu(PEP)2Cl3 and Eu(PEP)2(NO3)3, are synthesized and characterized. The synthetic procedure applied is based on reacting of europium salts with ligand in hot acetonitrile solutions in molar ratio 1 to 2. The structure of the complexes is refined by X-ray diffraction based on the single crystals obtained. The compounds [Eu(PEP)2Cl3]·2CH3CN and [Eu(PEP)2(NO3)3]∙2CH3CN crystalize in monoclinic space group P21/n and P21/c, respectively, with two acetonitrile solvent molecules. Intra- and inter-ligand π-π stacking interactions are present in solid stat and are realized between the phenanthroline moieties, as well as between the substituents and the phenanthroline units. The optical properties of the complexes are investigated in solid state, acetonitrile and dichloromethane solution. Both compounds exhibit bright red luminescence caused by the organic ligand acting as antenna for sensitization of Eu (III) emission. The newly designed complexes differ in counter ions in the inner coordination sphere, which allows exploring their influence on the stability, molecular and supramolecular structure, fluorescent properties and symmetry of the Eu (III) ion. In addition, molecular simulations are performed in order to explain the observed experimental behavior of the complexes. The discovered structure-properties relationships give insight on the role of the counter ions in the molecular design of new Eu (III) based luminescent materials.

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Section: Introductionmentioning

confidence: 99%

Luminescent Complexes of Europium (III) with 2-(Phenylethynyl)-1,10-phenanthroline: The Role of the Counterions

et al. 2021

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“…In addition, the FT-IR spectra of ETPC-SA contain a C–H signal but lose the C=O signal of SA, as shown in Figure 4 d, demonstrating that SA is successfully doped and forms coordination with Eu 3+ . Similarly, in the ETPC-HQ complex, the existence of the C–H stretching vibration of the benzene ring, which has a blue-shift, and the inexistence of a –OH deformation vibration illustrate that HQ is successfully doped and forms coordination with Eu 3+ , as shown in Figure 4 e. Furthermore, the lower frequency bands around 640 cm −1 and 580 cm −1 correspond to the Eu–O stretching vibration [ 36 ], and the lower frequency bands around 417 cm −1 are attributable to Eu–N [ 37 ]. In conclusion, the FT-IR spectra prove the existence of ETPC, ETPC-SA, and ETPC-HQ complex hybrid materials.…”

Section: Resultsmentioning

confidence: 99%

Novel Cuboid-like Crystalline Complexes (CLCCs), Photon Emission, Fluorescent Fibers, and Bright Red Fabrics of Eu3+ Complexes Adjusted by Amphiphilic Molecules

Tang

Liu

et al. 2022

Polymers

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With the growing needs for flexible fluorescence emission materials, emission fibers and related wearable fabrics with bright emission properties have become key factors for wearable applications. In this article, novel cuboid-like crystals of Eu3+ complexes were generated. Except for light-energy-harvesting ligands of thenoyltrifluoroacetone (TTA) and 1,10-phenanthroline hydrate (Phen), the crystal structures were adjusted by other functional amphiphilic molecules. Not only does ETPC-SA, adjusted by stearic acid, have a regular cuboid-like crystal with a size of about 2 μm size, but it also generates the best photon emission property, with a fluorescence quantum yield of 98.4% fluorescence quantum yield in this report. Furthermore, we succeeded in producing novel fluorescent fibers by mini-twin-screw extrusion, and it was easy to form bright red fabrics, which are equipped with strong fluorescence intensity, flexibility, and a smooth hand feeling, with the normal fabricating method in our work. It is worth noting that ETPC-HQ fibers, which carry a crystal complex adjusted by hydroquinone, possess the lowest quantum yield but have the longest average fluorescence lifetime of 1259 µs. This result means that a low-density polyethylene (LDPE) matrix could make excited electrons stand in the excited state for a relatively long time when adjusted by hydroquinone, so as to increase the afterglow property of fluorescent fibers.

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“…Metal‐ligand interactions play important roles in nanocrystals, molecular recognition, drug design, metalloprotein chemistry, and so on. Both GKS‐EDA and LMO‐EDA have been employed in the interpretations of various metal‐ligand interactions, which are not trivial tasks due to the inherent complexity of the arrangement of electrons in d‐ and f‐metal‐atom orbitals coupled with the various ligands.…”

Section: Applicationsmentioning

confidence: 99%

“…Fonseca et al synthetized and characterized the luminescent lanthanide complexes . To understand spectroscopic properties of luminescent lanthanide complexes, they conducted GKS‐EDA calculations using the PBEPBE functional and a mixed basis set (SDD basis set for Eu[III] and def‐TZVP basis set for other atoms) for the Eu(III)‐ligand interactions.…”

Section: Applicationsmentioning

confidence: 99%

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Generalized Kohn‐Sham energy decomposition analysis and its applications

Tang

2020

WIREs Comput Mol Sci

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Energy decomposition analysis (EDA) methods bridge the gap between electronic structure calculations and conceptual interpretations of molecular interactions. The recently developed generalized Kohn‐Sham EDA (GKS‐EDA) can be used to examine various molecular interactions with restricted, restricted open‐shell or unrestricted Kohn‐Sham orbitals. It supports different density functional theory functionals, including LDA, GGA, hybrid, double hybrid, range‐separated, and dispersion‐corrected density functionals. GKS‐EDA can be also efficiently applied for intermolecular interactions in solutions and intramolecular interactions when used in combination with an implicit solvation model and appropriate fragmentation method. GKS‐EDA helps us not only to understand but also to predict the structures and properties of various interacting systems within a unified approach. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Molecular and Statistical Mechanics > Molecular Interactions Electronic Structure Theory > Density Functional Theory Structure and Mechanism > Molecular Structures

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Electronic properties and metal-ligand bonding situation in Eu(III) complexes containing tris(pyrazolyl)borate and phenantroline ligands

Cited by 10 publications

References 71 publications

Luminescent Complexes of Europium (III) with 2-(Phenylethynyl)-1,10-phenanthroline: The Role of the Counterions

Luminescent Complexes of Europium (III) with 2-(Phenylethynyl)-1,10-phenanthroline: The Role of the Counterions

Novel Cuboid-like Crystalline Complexes (CLCCs), Photon Emission, Fluorescent Fibers, and Bright Red Fabrics of Eu3+ Complexes Adjusted by Amphiphilic Molecules

Generalized Kohn‐Sham energy decomposition analysis and its applications

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