Experimental and theoretical studies on structure, bonding and luminescence properties of Eu(III) and Tb(III) complexes of a new macrocyclic based 8HQ ligand

Simulation technique for the study of the structural properties and supramolecular organization of mesogenic lanthanum(III) complexes with β‐diketones and Lewis bases with the combination of high‐level quantum chemical methods and ab initio molecular dynamics was proposed and approved. Three representatives of La(III) complexes with ligands of various nature were investigated and relations between their structural properties and liquid‐crystalline (LC) behavior were studied. It has been shown that the structure of β‐diketones and their substitutes mostly define the number and type of LC mesophases. The Lewis base ligand generally determines the appearance of LC properties. Estimated anisotropy of geometry values for two complexes were found above the known threshold value defining the presence of LC phases. Thus, these complexes are expected to exhibit LC properties, while the third complex not, which is in agreement with the experimental data. We also used Voronoi–Dirichlet polyhedral (VDP) approach to analyze the first coordination sphere of the La(III) complexes. Calculated parameters of VDP helped to evaluate the forces of intermolecular interactions. The unitless normalized second moment of inertia for three exemplary La(III) complexes was found to correlate with the number of the LC phases of the corresponding complexes.

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Ab initio molecular dynamics study of the structure and supramolecular organization in mesogenic lanthanum(III) complexes with β‐diketones and Lewis bases

Романова

Kremleva

Galyametdinov

2020

Int J of Quantum Chemistry

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Eu³⁺ and Tb³⁺ Coordination Compounds with π‐conjugated Ligands: Luminescence and Structural Properties

Moraes Fernandes,

Barbosa‐Reis,

Oliveira‐Silva

et al. 2023

ChemistrySelect

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New lanthanide‐based luminescent coordination compounds containing quinoline derivatives and 2‐(4‐hydroxyazobenzene)benzoic acid (HABA) were synthesized. Fourier transform infrared spectroscopy (FTIR), UV‐Vis spectra, Elemental analyses, Energy dispersive X‐ray fluorescence (EDXRF), and mass spectrometry (MALDI) were applied for six complexes′ structural elucidation. In addition, photoluminescence spectroscopy was performed in the solid state. Eu3+ and Tb3+ compounds linked to the π‐conjugated system described energy transfer to the metal through the antenna effect. Emission spectra depicted bands at 616–617 nm, characteristics of red light for Europium complexes, assigned as hypersensitive 5D0→7F2 transition, and depicted bands at 540–542 nm (green light) for Terbium complexes, assigned as 5D4→7F5 transition.

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Quantum–Chemical Study of the Photophysical Behavior of Mesogenic Europium(III) Complexes with β‐Diketones and Lewis Bases

Romanova,

Galyametdinov

2024

ChemistrySelect

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Metal‐containing liquid crystals such as Ln(III) complexes possess unique structural, liquid‐crystalline (LC), optical, and magnetic properties and represent modern cutting‐edge multifunctional materials. Application of mesogenic Ln(III) complexes is hindered by their nontrivial structure–property relationships. These relationships, in turn, depend on various factors, including insufficiently studied physicochemical processes. Although a proper Ln(III) element and the respective ligand environment are selected prior to synthesis of such complexes, the structural features of the coordination polyhedra, especially upon photoexcitation, are not uniquely defined. Therefore, this work focuses on the development of theoretical approaches to creating multifunctional materials represented by highly luminescent mesogenic Eu(III) complexes with β‐diketones and Lewis bases. The relationships between their structure, the parameters of Voronoi–Dirichlet polyhedra, the luminescence efficiency, and the LC properties were considered. The calculated excited states and intramolecular energy transfer rates were used to determine intramolecular energy transfer channels. The LC behavior of the studied materials was shown to mainly depend on the ligand environment, whereas their optical properties were found to be mostly governed by the coordination polyhedra.

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Experimental and theoretical studies on structure, bonding and luminescence properties of Eu(III) and Tb(III) complexes of a new macrocyclic based 8HQ ligand

Cited by 8 publications

References 50 publications

Ab initio molecular dynamics study of the structure and supramolecular organization in mesogenic lanthanum(III) complexes with β‐diketones and Lewis bases

Ab initio molecular dynamics study of the structure and supramolecular organization in mesogenic lanthanum(III) complexes with β‐diketones and Lewis bases

Eu³⁺ and Tb³⁺ Coordination Compounds with π‐conjugated Ligands: Luminescence and Structural Properties

Quantum–Chemical Study of the Photophysical Behavior of Mesogenic Europium(III) Complexes with β‐Diketones and Lewis Bases

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Experimental and theoretical studies on structure, bonding and luminescence properties of Eu(III) and Tb(III) complexes of a new macrocyclic based 8HQ ligand

Cited by 8 publications

References 50 publications

Ab initio molecular dynamics study of the structure and supramolecular organization in mesogenic lanthanum(III) complexes with β‐diketones and Lewis bases

Ab initio molecular dynamics study of the structure and supramolecular organization in mesogenic lanthanum(III) complexes with β‐diketones and Lewis bases

Eu3+ and Tb3+ Coordination Compounds with π‐conjugated Ligands: Luminescence and Structural Properties

Quantum–Chemical Study of the Photophysical Behavior of Mesogenic Europium(III) Complexes with β‐Diketones and Lewis Bases

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Product

Resources

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Eu³⁺ and Tb³⁺ Coordination Compounds with π‐conjugated Ligands: Luminescence and Structural Properties