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Start Over Descriptor "GADOLINIUM(III) COMPLEXES" Topic density functional theory
3 results on '"GADOLINIUM(III) COMPLEXES"'

1. Density functional theory study of the magnetic properties of rare earth complexes: the magnetic coupling mechanism in YIII and GdIII complexes with nitronyl nitroxide.

Author

Ren, Jie, Wang, BingWu, and Chen, ZhiDa

Abstract

The magnetic coupling interactions of the nitronyl nitroxide radicals bound to diamagnetic (YIII) and paramagnetic (GdIII) rare earth ions in two model magnetic systems based on novel rare earth organic radical complexes Ln(hfac)3(NITPhOCH3)2 (Ln = YIII 1, GdIII 2; hafc = hexafluoroacetylacetonate; NITPhOCH3 = 4′-methoxyo-phenyl-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide) have been investigated by density functional theory (DFT). The magnetic coupling mechanisms were also explored from the viewpoint of molecular orbital and spin density populations. DFT calculations show that the empty 4 d-orbitals of YIII and 5 d-orbitals of GdIII play an important role in the antiferromagnetic coupling between the two nitronyl nitroxide radical ligands, and that the ferromagnetic coupling between the GdIII ion and the radical magnetic centers can be attributed to the nearly complete localization of the isotropic 4 f-shell and singly occupied magnetic orbital (Π*) of the nitronyl nitroxide. [ABSTRACT FROM AUTHOR]

Published
2009
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3. Is a radical bridge a route to strong exchange interactions in lanthanide complexes? A computational examination

Author

Gopalan Rajaraman and Thayalan Rajeshkumar

Subjects
Lanthanide, Single-Molecule Magnet, Gd, Dinitrogen Reduction, Magnetization, Catalysis, Clusters, Computational chemistry, Materials Chemistry, Gadolinium(Iii) Complexes, Antiferromagnetism, Molecular orbital, Chemistry, Metals and Alloys, General Chemistry, Nitroxide Free-Radicals, Coupling (probability), Ln, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, Crystallography, Ceramics and Composites, Hexadentate Schiff-Bases, Density functional theory, Dy, Natural bond orbital
Abstract

The origin of very strong antiferromagnetic exchange in N-2(3-) bridged complex, [{[(Me3Si)(2)N](2)Gd(THF)}(2)(mu-eta(2):eta(2)-N-2)](-) (1) has been probed using density functional theory (DFT) combined with molecular orbital (MO) and natural bond orbital (NBO) analysis. The analysis helps us to propose a generic mechanism of coupling for a {2p-4f} class of compounds.

Published
2012

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