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Details

Autor(en) / Beteiligte
Titel
Dinuclear copper() complexes containing oxamate and blocking ligands: crystal structure, magnetic properties, and DFT calculations
Ist Teil von
  • New journal of chemistry, 2020-02, Vol.44 (6), p.2597-268
Ort / Verlag
Cambridge: Royal Society of Chemistry
Erscheinungsjahr
2020
Quelle
Alma/SFX Local Collection
Beschreibungen/Notizen
  • Three dinuclear copper( ii ) complexes containing oxamate-based ligands with the chemical formula [Cu( o pba)Cu(dap)(H 2 O)]·H 2 O ( 1 ), [Cu( o pba)Cu(dap-OH)(H 2 O)]·1.5H 2 O ( 2 ), and [Cu( o pba)Cu(en)(H 2 O)]·4H 2 O ( 3 ) in which o pba = o -phenylenebis(oxamato), dap = 1,3-diaminopropane, dap-OH = 2-hydroxy-1,3-diaminopropane and en = ethylenediamine have been synthesized and their crystal structures have been determined by single crystal X-ray diffraction. The molecular structures of 1-3 consist of neutral dicopper( ii ) complexes obtained by the "complex as a ligand" strategy, in which each [Cu( o pba)] 2− fragment acts as a bidentate ligand towards the copper( ii ) ion bonded to the amine capping ligands (dap, dap-OH and en) and the two other carbonyl groups are uncoordinated. Variable-temperature magnetic susceptibility measurements of 1-3 in the temperature range of 4-300 K reveal a strong antiferromagnetic coupling between the metal centers through the oxamate bridge with J = −183.5 cm −1 ( 1 ), J = −195.8 cm −1 ( 2 ), and J = −195.6 cm −1 ( 3 ). The fit of the variable-temperature magnetic susceptibility data of 3 revealed that Cu II Cu II Cu II Cu II coupling between the dinuclear entities is very weak. In all cases, the Hamiltonian used was H = −JS 1 · S 2 . DFT calculations based on the broken-symmetry formalism were used to provide further insight and an explanation for the reported behavior. Dicopper( ii ) complexes were prepared as promising platforms for the design of polynuclear systems providing an avenue toward new molecule-based materials.

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