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

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.

scholarly journals Complex cobalt silicates and germanates crystallizing in a porous three-dimensional framework structure

CrystEngComm ◽  
2020 ◽  
Vol 22 (6) ◽  
pp. 1112-1119 ◽  
Author(s):  
Mohammad Usman ◽  
Mark D. Smith ◽  
Vancho Kocevski ◽  
Theodore Besmann ◽  
Hans-Conrad zur Loye
Keyword(s):  
Magnetic Properties ◽  
Dft Calculations ◽  
Single Crystals ◽  
Crystal Structures ◽  
Three Dimensional ◽  
Framework Structure ◽  
Electronic And Magnetic Properties

Single crystals of new cesium cobalt silicates and germanates exhibiting three-dimensional, ion-exchangeable crystal structures were grown from a mixed CsCl–CsF flux, and their electronic and magnetic properties were studied using DFT calculations.

scholarly journals First crystal structures of oxo-bridged [CrIIITaV] dinuclear complexes: spectroscopic, magnetic and theoretical investigations of the Cr–O–Ta core

2018 ◽  
Vol 42 (13) ◽  
pp. 10912-10921 ◽  
Author(s):  
Lidija Androš Dubraja ◽  
Marijana Jurić ◽  
William Lafargue-Dit-Hauret ◽  
Damir Pajić ◽  
Andrej Zorko ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Dft Calculations ◽  
Crystal Structures ◽  
Dinuclear Complexes ◽  
Theoretical Investigations ◽  
Structural And Magnetic Properties ◽  
Dinuclear Compounds

The vibrational, electronic, structural and magnetic properties of dinuclear compounds with a Cr–O–Ta bridge were validated with DFT calculations.

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

Synthesis, crystal structures, magnetic properties and DFT calculations of nitrate and oxalate complexes with 3,5 dimethyl-1-(2′-pyridyl)-pyrazole-Cu(ii)

RSC Advances ◽  
2015 ◽  
Vol 5 (56) ◽  
pp. 45082-45091 ◽  
Author(s):  
Pampi Pal ◽  
Saugata Konar ◽  
Mohamed Salah El Fallah ◽  
Kinsuk Das ◽  
Antonio Bauzá ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Dft Calculations ◽  
Crystal Structures ◽  
Oxalate Complexes

Newly synthesized uncommon oxalate bridged Cu(ii) chain of formula [Cu(L)(Ox)2(H2O)]n (2) and a mononuclear Cu(ii) complex [Cu(L)(NO3)2] (1) with uncommon π hole interactions are reported and rationalized using DFT calculations.

Two types of nitrito support for μ4-oxido-bridged [Cu4] complexes: synthesis, crystal structures, magnetic properties and DFT analysis

2015 ◽  
Vol 44 (13) ◽  
pp. 6107-6117 ◽  
Author(s):  
Moumita Pait ◽  
Michael Shatruk ◽  
Jeff Lengyel ◽  
Silvia Gómez-Coca ◽  
Antonio Bauzá ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Dft Calculations ◽  
Crystal Structures ◽  
Magnetic Coupling

In situ generated NO2− and externally added NO2− and AcO− ions have been utilized for the isolation of μ4-oxido-bridged Cu4 aggregates showing magnetic coupling which can be rationalized by DFT calculations.

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