Hourglass-Shaped Homo- and Heteronuclear Nonanuclear Lanthanide Clusters: Structures, Magnetism, Photoluminescence, and Theoretical Analysis Article Swipe

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Priya Pandey , Deepanshu Chauhan , Mrinalini G. Walawalkar , Sandeep K. Gupta , Franc Meyer , Gopalan Rajaraman , Ramaswamy Murugavel ·

YOU? · · 2024 · Open Access · · DOI: https://doi.org/10.1021/acs.inorgchem.4c00332

Synthesis of nonameric cationic clusters [Dy₉(acac)₁₆(μ₃-OH)₈(μ₄-OH)₂]OH·6H₂O (1), [Dy₈Tb (acac)₁₆(μ₃-OH)₈(μ₄-OH)₂]OH·2H₂O (2), and [Gd₉(acac)₁₆(μ₃-OH)₈(μ₄-OH)₂]OH·6H₂O (3) (acac = acetylacetonate) is reported. The emission spectrum of 1 shows Dy(III) ion characteristic bands assignable to the ⁴F_9/2 → ⁶H_J (J = 15/2 to 9/2) transitions. Emission due to both Dy(III) and Tb(III) ions is observed for 2 in the visible range, with Tb(III) specific bands appearing due to the ⁵D₄ → ⁷F_J (J = 6, 4, and 3) transitions. Cluster 3 exhibits a significant magnetocaloric effect (MCE), with -ΔS_m values increasing with decrease in temperature and increase in field, reaching -ΔS_m^max = 20.98 J kg^-1 K^-1 at 2 K and 9 T. Isotropic magnetic coupling constants (J_s) in 3 derived from density functional theory (DFT) calculations reveal that the exchange interactions are antiferromagnetic and weak. Compound 3 possesses S = 7/2 ground state arising from the central Gd(III) ion along with several nested excited states due to competing antiferromagnetic interactions that yield reasonably large MCE values. Utilizing computed exchange coupling interactions, we have performed ab initio CASSCF/RASSI-SO/POL_ANISO calculations on antiferromagnetic 1 and 2 to estimate the exchange interactions using the Lines model. For 2, Dy(III)···Tb(III) exchange interactions were extracted for the first time and were found to be weakly antiferromagnetically coupled.

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Condensed Matter Physics

Nuclear Magnetic Resonance Spectroscopy

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Chemistry Antiferromagnetism Heteronuclear molecule Magnetism Excited state Photoluminescence Crystallography Ab initio Density functional theory Lanthanide Magnetic refrigeration Ab initio quantum chemistry methods Ion Computational chemistry Atomic physics Molecule Magnetization Condensed matter physics Stereochemistry Nuclear magnetic resonance spectroscopy Magnetic field Organic chemistry Quantum mechanics Optics Physics

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Language: en
Landing Page: https://doi.org/10.1021/acs.inorgchem.4c00332
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Cited By: 9
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DOI: https://doi.org/10.1021/acs.inorgchem.4c00332

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Title: Hourglass-Shaped Homo- and Heteronuclear Nonanuclear Lanthanide Clusters: Structures, Magnetism, Photoluminescence, and Theoretical Analysis

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Publication year: 2024

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Authors: Priya Pandey, Deepanshu Chauhan, Mrinalini G. Walawalkar, Sandeep K. Gupta, Franc Meyer, Gopalan Rajaraman, Ramaswamy Murugavel

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Concepts: Chemistry, Antiferromagnetism, Heteronuclear molecule, Magnetism, Excited state, Photoluminescence, Crystallography, Ab initio, Density functional theory, Lanthanide, Magnetic refrigeration, Ab initio quantum chemistry methods, Ion, Computational chemistry, Atomic physics, Molecule, Magnetization, Condensed matter physics, Stereochemistry, Nuclear magnetic resonance spectroscopy, Magnetic field, Organic chemistry, Quantum mechanics, Optics, Physics

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Cited by: 9

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