Electronic structure and spectral properties of terbium(III) nitrate complex with hexamethylphosphoramide

Kharchenko, V. I.; Kurbatov, I. A.; Cherednichenko, A. I.; Мирочник, А. Г.; Zhikhareva, P. A.

doi:10.1016/j.saa.2016.12.004

Cited by 10 publications

(2 citation statements)

References 40 publications

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“…31 Ligand-related optical properties have been studied using both semiempirical 31 and ab initio methods. 23,32,33 Tabulated Ln 3+ energy levels combined with multireference treatment of the ligands were used to study the energy transfer pathways in Ln 3+ complexes. [34][35][36] On the other hand, finding an efficient and accurate procedure for the calculation of 4f-4f spectra of lanthanides and actinides in their complexes is an urgent problem.…”

Section: Introductionmentioning

confidence: 99%

Ab initio calculation of energy levels of trivalent lanthanide ions

Freidzon

Kurbatov

Vovna

2018

Phys. Chem. Chem. Phys.

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The energy levels of Ln3+ ions are known to be only slightly dependent on the ion environment. This allows one to predict the spectra of f-f transitions in Ln3+ complexes using group theory and simple semiempirical models: Russell-Saunders scheme for spin-orbit coupling, ligand-field theory for the splitting of the electronic levels, and Judd-Ofelt parameterization for reproducing the intensity of f-f transitions. Nevertheless, a fully ab initio computational scheme employing no empirical parameterization and suitable for any asymmetrical environment of Ln3+ would be instructive. Here we present such a scheme based on the multireference SA-CASSCF/XMCQPDT2/SO-CASSCF (state-averaged complete active space SCF, quasi-degenerate perturbation theory, and spin-orbit CASSCF) approach for trivalent lanthanide ions from Ce3+ (4f1) to Yb3+ (4f13). To achieve the most accurate results, we analyse the factors that influence the accuracy of the calculation: basis set size, state averaging scheme, effect of the low-spin states on the energy gap between the high-spin states (e.g., effect of triplets on the septet-quintet gaps in f6 or f8 configurations), and radial and angular correlations in the 4f shell. Our calculated energy levels agree well with the experimental values. We have shown that low-lying highest-spin and second-highest spin states are reproduced very well, while for higher-lying states the accuracy of the calculation decreases. The procedure was verified by calculating optical emission spectra of NaYF4:Eu,Tb; YAG:Eu,Tb; and Tb(acac)3bpm (bpm is 2,2'-bipyridine, acac is acetylacetonate, and YAG is yttrium aluminium garnet). For these compounds ligand-field induced electric-dipole transition intensities were calculated.

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Section: Introductionmentioning

confidence: 99%

Ab initio calculation of energy levels of trivalent lanthanide ions

Freidzon

Kurbatov

Vovna

2018

Phys. Chem. Chem. Phys.

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“…They result from Tb emission transitions from state 5 D 4 to 7 F 6 , 7 F 5 , and 7 F 4 . The obtained emission bands are narrow and intense, which proves that complex terbium ions were obtained [ 35 ].…”

Section: Resultsmentioning

confidence: 97%

Synthesis and Characterization of Magnetic Drug Carriers Modified with Tb3+ Ions

et al. 2022

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The study aimed to synthesize and characterize the magnetic drug carrier modified with terbium (III) ions. The addition of terbium extends the possibilities of their applications for targeted anticancer radiotherapy as well as for imaging techniques using radioisotopes emitting β+, β−, α, and γ radiation. The synthesis of iron oxide nanoparticles stabilized with citrates using the co-precipitation method (IONP @ CA) was carried out during the experimental work. The obtained nanoparticles were used to synthesize a conjugate containing terbium ions and guanosine-5′-monophosphate as an analog of drugs from the thiopurine group. Conjugates and their components were characterized using Transmission Electron Microscopy, infrared spectroscopy, X-ray microanalysis, spectrofluorimetry, and thermogravimetric analysis. The hybrid was also investigated with Langmuir layers to check the interaction with analogs of biological membranes.

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