scholarly journals Ab Initio Ligand Field Molecular Mechanics and the Nature of Metal-Ligand π-Bonding in Fe(II) 2,6-di(pyrazol-1-yl)pyridine Spin Crossover Complexes

2017 ◽  
Vol 24 (20) ◽  
pp. 5204-5212 ◽  
Author(s):  
Robert J. Deeth ◽  
Malcolm A. Halcrow ◽  
Laurence J. Kershaw Cook ◽  
Paul R. Raithby
Keyword(s):  
Ab Initio ◽  
Molecular Mechanics ◽  
Spin Crossover ◽  
Ligand Field ◽  
Spin Crossover Complexes ◽  
Metal Ligand

scholarly journals Hexagonal-Shaped Spin Crossover Nanoparticles Studied by Ising-Like Model Solved by Local Mean Field Approximation

2021 ◽  
Vol 7 (5) ◽  
pp. 69
Author(s):  
Catherine Cazelles ◽  
Jorge Linares ◽  
Mamadou Ndiaye ◽  
Pierre-Richard Dahoo ◽  
Kamel Boukheddaden
Keyword(s):  
Spin Crossover ◽  
Hexagonal Lattice ◽  
Mean Field ◽  
Field Approximation ◽  
Mean Field Approximation ◽  
Ligand Field ◽  
Order And Disorder ◽  
The Matrix ◽  
Local Mean ◽  
Parameter Values

The properties of spin crossover (SCO) nanoparticles were studied for five 2D hexagonal lattice structures of increasing sizes embedded in a matrix, thus affecting the thermal properties of the SCO region. These effects were modeled using the Ising-like model in the framework of local mean field approximation (LMFA). The systematic combined effect of the different types of couplings, consisting of (i) bulk short- and long-range interactions and (ii) edge and corner interactions at the surface mediated by the matrix environment, were investigated by using parameter values typical of SCO complexes. Gradual two and three hysteretic transition curves from the LS to HS states were obtained. The results were interpreted in terms of the competition between the structure-dependent order and disorder temperatures (TO.D.) of internal coupling origin and the ligand field-dependent equilibrium temperatures (Teq) of external origin.

A New Family of Anionic FeIII Spin Crossover Complexes Featuring a Weak-Field N2 O4 Coordination Octahedron

2015 ◽  
Vol 22 (4) ◽  
pp. 1253-1257 ◽  
Author(s):  
Kazuyuki Takahashi ◽  
Kiko Kawamukai ◽  
Mitsunobu Okai ◽  
Tomoyuki Mochida ◽  
Takahiro Sakurai ◽  
...  
Keyword(s):  
Spin Crossover ◽  
Weak Field ◽  
New Family ◽  
Spin Crossover Complexes

Relevance of supramolecular interactions, texture and lattice occupancy in the designer iron(II) spin crossover complexes

2009 ◽  
Vol 182 (6) ◽  
pp. 1365-1376 ◽  
Author(s):  
Anil D. Naik ◽  
Bernard Tinant ◽  
Kai Muffler ◽  
Juliusz A. Wolny ◽  
Volker Schünemann ◽  
...  
Keyword(s):  
Spin Crossover ◽  
Supramolecular Interactions ◽  
Spin Crossover Complexes
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