Assessment of DFT Functionals for Structural Determination of Lanthanide(III) Complexes Using Ligand Field Splitting

Journal of Computational Chemistry, Год журнала: 2025, Номер 46(2)

Опубликована: Янв. 13, 2025

ABSTRACT Lanthanide (Ln 3+ ) tetrakis complexes, C[Ln(L) 4 ], are important for applications due to their high quantum yields, solubility, and stability. Their luminescent properties depend on the structure, particularly coordination polyhedron, assessment of computational methods calculating structures is paramount. Usually, this uses RMSD distances in [Ln(L) ] − complex or {LnO 8 } polyhedron between crystallographic calculated structures. However, since ligand field (LF) splitting highly geometry‐dependent, experimental LF Stark levels (RMSD‐LF) offers a more accurate measure evaluating methods. energy eigenvalues were using simple overlap model (SOM), with geometries optimized by various density functionals. M06 M06‐L functionals, def2‐SVP/MWB52(Eu)/CPCM, demonstrate best balance accuracy low cost, making them suitable modeling C[Eu(L) complexes.

Язык: Английский

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Luminescence Properties and Mechanisms of Ca10(PO4)6F2:Er3+ as a Green Phosphor for White LEDs

Journal of Solid State Chemistry, Год журнала: 2025, Номер unknown, С. 125281 - 125281

Опубликована: Фев. 1, 2025

Язык: Английский

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Synthesis, photoluminescent properties, and an insight into the Judd-Ofelt analysis of the NaPbBi(2-x)(PO4)3: xEu3+ orthophosphate phosphors for light applications

Journal of Alloys and Compounds, Год журнала: 2022, Номер 934, С. 168047 - 168047

Опубликована: Ноя. 12, 2022

Язык: Английский

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Cation defects succeed in triggering super stability of narrow-band blue-emitting phosphors Ca3Sc2Si3O12: Bi3+ for backlighting display application

Ceramics International, Год журнала: 2023, Номер 49(17), С. 28159 - 28166

Опубликована: Июнь 9, 2023

Язык: Английский

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Towards promoting plant growth and fruit maturation: a highly efficient and thermally stable Cr³⁺ doped far-red phosphor

Journal of Materials Chemistry C, Год журнала: 2024, Номер 12(32), С. 12451 - 12457

Опубликована: Янв. 1, 2024

A new type of efficiency and low thermal quenched BGAGG: 0.07Cr 3+ far-red phosphor was synthesized used to prepare pc-LED for plant lighting. Its positive effects were demonstrated in cultivation experiments bok choy Micro-Tom.

Язык: Английский

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Optoelectronic investigation of pyrosilicate based Y2Si2O7:Dy3+ nanophosphor: A prospective white light emitter for NUV based-wLEDs

Inorganic Chemistry Communications, Год журнала: 2024, Номер 168, С. 112861 - 112861

Опубликована: Июль 18, 2024

Язык: Английский

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Nitridated CaSiO3: Eu and SrSiO3: Eu phosphors for LEDs

Journal of Alloys and Compounds, Год журнала: 2022, Номер 903, С. 163973 - 163973

Опубликована: Янв. 29, 2022

Язык: Английский

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White light emitting diodes based on lanthanide ions doped Cs2NaInCl6 double perovskites

Journal of Alloys and Compounds, Год журнала: 2023, Номер 966, С. 171542 - 171542

Опубликована: Июль 26, 2023

Язык: Английский

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Investigation of the luminescence properties and temperature dependent luminescence properties of Sm3+ doped NaPbBi2(PO4)3 orthophosphate phosphor: A promising candidate for light and light sensing applications

Inorganic Chemistry Communications, Год журнала: 2024, Номер 164, С. 112445 - 112445

Опубликована: Апрель 20, 2024

Язык: Английский

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Mn4+-activated double perovskite red phosphor for multifunctional applications

Journal of Luminescence, Год журнала: 2022, Номер 244, С. 118752 - 118752

Опубликована: Янв. 21, 2022

Язык: Английский

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