Diradicalized biphenyl derivative carbon-based material molecules: exploring the tuning effects on magnetic couplings

2017 ◽  
Vol 19 (8) ◽  
pp. 5932-5943 ◽  
Author(s):  
Yiwei Feng ◽  
Fengying Zhang ◽  
Xinyu Song ◽  
Yuxiang Bu
Keyword(s):  
Magnetic Properties ◽  
Dft Calculations ◽  
Interference Effects ◽  
Position Effects ◽  
Biphenyl Derivative ◽  
Magnetic Couplings ◽  
Carbon Based

DFT calculations reveal three different interference effects on the magnetic properties of carbon-based molecule coupled nitroxide diradicals: twisting, sideways group, and position effects.

Electronic and magnetic properties of C-doped α-Al2O3 by DFT calculations

2015 ◽  
Vol 110 ◽  
pp. 368-374 ◽  
Author(s):  
L. Ao ◽  
Y.G. Yuan ◽  
Y. Tian ◽  
J.L. Nie ◽  
H.Y. Xiao ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Dft Calculations ◽  
Electronic And Magnetic Properties ◽  
Α Al2o3

scholarly journals Determination of the hyperfine magnetic field in magnetic carbon-based materials: DFT calculations and NMR experiments

2015 ◽  
Vol 5 (1) ◽  
Author(s):  
Jair C. C. Freitas ◽  
Wanderlã L. Scopel ◽  
Wendel S. Paz ◽  
Leandro V. Bernardes ◽  
Francisco E. Cunha-Filho ◽  
...  
Keyword(s):  
Magnetic Field ◽  
Dft Calculations ◽  
Hyperfine Magnetic Field ◽  
Magnetic Carbon ◽  
Carbon Based

Novel P,P-diphenylphosphinic amide-TEMPO radicals family: Synthesis, crystal structures, spectroscopic characterization, magnetic properties and DFT calculations

Polyhedron ◽  
2018 ◽  
Vol 144 ◽  
pp. 166-175 ◽  
Author(s):  
Samira G. Reis ◽  
Miguel A. del Águila-Sánchez ◽  
Guilherme P. Guedes ◽  
Yolanda Navarro ◽  
Rafael A. Allão Cassaro ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Dft Calculations ◽  
Crystal Structures ◽  
Spectroscopic Characterization

Synthesis, structure, magnetic properties and DFT calculations of novel bis-(5-tetrazolyl)amine copper(II) complexes

2012 ◽  
Vol 385 ◽  
pp. 73-80 ◽  
Author(s):  
Antonio Rodríguez-Diéguez ◽  
Marta E. López-Viseras ◽  
Jesús E. Perea-Buceta ◽  
Antonio J. Mota ◽  
Enrique Colacio
Keyword(s):  
Magnetic Properties ◽  
Dft Calculations

Halogen-bonding in a new family of tris(haloanilato)metallate(iii) magnetic molecular building blocks

2014 ◽  
Vol 43 (19) ◽  
pp. 7006-7019 ◽  
Author(s):  
Matteo Atzori ◽  
Flavia Artizzu ◽  
Elisa Sessini ◽  
Luciano Marchiò ◽  
Danilo Loche ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Dft Calculations ◽  
Crystal Structures ◽  
General Formula ◽  
Halogen Bonding ◽  
Building Blocks ◽  
New Family ◽  
Molecular Building Blocks

Here we report on new tris(haloanilato)metallate(iii) complexes with general formula [M(X2An)3]3−, their crystal structures, DFT calculations and magnetic properties.

Reactions of a series of ZnL, CuL and NiL Schiff base and non-Schiff base complexes with MCl2 salts (M = Cu, Ni, Mn): syntheses, structures, magnetic properties and DFT calculations

2018 ◽  
Vol 42 (5) ◽  
pp. 3683-3691 ◽  
Author(s):  
Jean-Pierre Costes ◽  
Carine Duhayon ◽  
Laure Vendier ◽  
Antonio J. Mota
Keyword(s):  
Magnetic Properties ◽  
Schiff Base ◽  
Dft Calculations ◽  
Antiferromagnetic Interaction ◽  
Schiff Base Complexes ◽  
Weak Antiferromagnetic Interaction

DFT calculations demonstrate that the weak antiferromagnetic interaction in the highly non-symmetric diphenoxo Cu–Cu bridge results from two antagonistic bridging pathways

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.

Magnetic properties of Co impurities in bulk Au: DFT calculations

2005 ◽  
Vol 290-291 ◽  
pp. 364-366 ◽  
Author(s):  
Mahdi Sargolzaei ◽  
Ingo Opahle ◽  
Manuel Richter ◽  
Klaus Koepernik ◽  
Ulrike Nitzsche ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Dft Calculations
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