Cubane-like tetranuclear Cu(ii) complexes bearing a Cu4O4 core: crystal structure, magnetic properties, DFT calculations and phenoxazinone synthase like activity

2017 ◽  
Vol 46 (4) ◽  
pp. 1249-1259 ◽  
Author(s):  
Shipra Sagar ◽  
Swaraj Sengupta ◽  
Antonio J. Mota ◽  
Shyamal K. Chattopadhyay ◽  
Arturo Espinosa Ferao ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Magnetic Properties ◽  
Dft Calculations ◽  
Copper Complexes ◽  
Phenoxazinone Synthase

Two tetranuclear copper complexes with a Cu4O4 cubane core exhibiting phenoxazinone synthase like activity are reported.

La- and Lu-agardite – preparation, crystal structure, vibrational and magnetic properties

2020 ◽  
Vol 75 (1-2) ◽  
pp. 191-199
Author(s):  
Aleksandr M. Golubev ◽  
Eva Brücher ◽  
Armin Schulz ◽  
Reinhard K. Kremer ◽  
Robert Glaum
Keyword(s):  
Crystal Structure ◽  
Magnetic Properties ◽  
Dft Calculations ◽  
Powder Diffraction ◽  
Hexagonal Structure ◽  
Water Molecules ◽  
X Ray ◽  
Bond Lengths ◽  
Inner Diameter ◽  
Low Dimensional

AbstractPolycrystalline samples of La- and Lu-agardite with the composition RECu6(OH)6(AsO4)3 · n H2O (RE = La, Lu; n≈3) have been prepared and the structure of the products was determined by X-ray powder diffraction studies. The characterization has been complemented by Raman and UV/Vis spectroscopic, magnetic and TGA investigations. DFT calculations support the conclusions drawn from the experiments. The arsenates RECu6(OH)6(AsO4)3 · n H2O (RE = La, Lu; n≈3) are isostructural with the mineral mixite and crystallize with a hexagonal structure which contains ribbons of edge-sharing [CuO5] square-pyramids extending along the hexagonal axis. They are interconnected via (AsO4)3− groups to form hexagonal tubes of about 10 Å inner diameter. Such zeolite-like tubes host water molecules, which can be reversibly removed at moderate temperatures (T≈100°C). Like in mixite and YCu6(OH)6(AsO4)3 · 3 H2O, the Cu2+ cations in RECu6(OH)6(AsO4)3 · n H2O (RE = La, Lu; n≈3) exhibit low-dimensional antiferromagnetic properties, which are subject to changes in the Cu–O–Cu bond lengths and angles due to the lanthanide contraction.

New copper(II)-radical one dimensional chain: Synthesis, crystal structure, EPR, magnetic properties and DFT calculations

2009 ◽  
pp. 6816 ◽  
Author(s):  
Denise A. Souza ◽  
Antonio S. Florencio ◽  
Stéphane Soriano ◽  
Rafael Calvo ◽  
Rosana P. Sartoris ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Magnetic Properties ◽  
Dft Calculations ◽  
Dimensional Chain ◽  
One Dimensional ◽  
Chain Synthesis

scholarly journals Syntheses, Crystal Structure and Magnetic Properties of Tl9RETe6 (RE = Ce, Sm, Gd)

Crystals ◽  
2020 ◽  
Vol 10 (4) ◽  
pp. 277
Author(s):  
Anna Isaeva ◽  
Rico Schönemann ◽  
Thomas Doert
Keyword(s):  
Crystal Structure ◽  
Magnetic Properties ◽  
Rare Earth ◽  
Dft Calculations ◽  
Magnetic Order ◽  
Earth Metal ◽  
Magnetic Data ◽  
Range Magnetic Order ◽  
Long Range Magnetic Order ◽  
Derivatives Of

The three compounds Tl9RETe6 with RE = Ce, Sm, Gd were synthesized from the elements at 1020 K. Their isostructural crystal structures are ordered derivatives of the Tl5Te3 type with rare-earth metal and thallium occupying different Wyckoff positions. The structures can be understood as charge-ordered in accordance with the Zintl-Klemm concept: 9 Tl+ + RE3+ + 6 Te2−. DFT calculations for Tl9GdTe6, however, result in a low, but finite density of states at the Fermi level. Magnetic data confirm trivalent Gd, but indicate a small amount of Ce4+ in Tl9CeTe6; no indications for long-range magnetic order was found down to T = 2 K.

scholarly journals Dinuclear Ni(II) and Cu(II) complexes of 8‐quinoline‐1H‐pyrazole‐3‐carboxamide: crystal structure, magnetic properties, and DFT calculations

2021 ◽  
Author(s):  
Gholamhossein Mohammadnezhad ◽  
Neda Ahfad ◽  
Soraia Meghdadi ◽  
Hossein Farokhpour ◽  
Simon Schmitz ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Magnetic Properties ◽  
Dft Calculations

A triple-bridged azido-Cu(ii) chain compound fine-tuned by mixed carboxylate/ethanol linkers displays slow-relaxation and ferromagnetic order: synthesis, crystal structure, magnetic properties and DFT calculations

2014 ◽  
Vol 43 (41) ◽  
pp. 15359-15366 ◽  
Author(s):  
Xiangyu Liu ◽  
Sanping Chen ◽  
Thais Grancha ◽  
Emilio Pardo ◽  
Hongshan Ke ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Magnetic Properties ◽  
Dft Calculations ◽  
Slow Relaxation ◽  
Ferromagnetic Order ◽  
Chain Compound

A triple-bridged azido-Cu(ii) compound has been synthesized and magnetically characterized.

Thiocyanate copper complexes with pyrazole-derived ligands – synthesis, crystal structures, DFT calculations and magnetic properties

CrystEngComm ◽  
2016 ◽  
Vol 18 (47) ◽  
pp. 9042-9055 ◽  
Author(s):  
A. Świtlicka ◽  
K. Czerwińska ◽  
B. Machura ◽  
M. Penkala ◽  
A. Bieńko ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Dft Calculations ◽  
Crystal Structures ◽  
Copper Complexes

Dinuclear copper(ii) complexes containing oxamate and blocking ligands: crystal structure, magnetic properties, and DFT calculations

2020 ◽  
Vol 44 (6) ◽  
pp. 2597-2608
Author(s):  
Tatiana R. G. Simões ◽  
Walace D. do Pim ◽  
Karina C. Metz ◽  
Marcos A. Ribeiro ◽  
Daniel C. A. Valente ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Magnetic Properties ◽  
Dft Calculations ◽  
Dinuclear Copper

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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