Abundant Solvatomorphism-Tuned Spin Crossover in a Dinuclear Fe(II) Compound: Computational Insights on Molecular Distortion and Packing Effects

2021 ◽  
Author(s):  
Feng-Lei Yang ◽  
Wen-Hao Wu ◽  
Ya-Qun Wang ◽  
Xin Chen ◽  
Bei-Bei Liang ◽  
...  
Keyword(s):  
Spin Crossover ◽  
Packing Effects

Deciphering crystal packing effects in the spin crossover of six [FeII(2-pic)3]Cl2 solvatomorphs

2019 ◽  
Vol 48 (4) ◽  
pp. 1237-1245 ◽  
Author(s):  
Sergi Vela ◽  
Hauke Paulsen
Keyword(s):  
Spin Crossover ◽  
Crystal Packing ◽  
Crystal Packing Effects ◽  
Packing Effects

Six isostructural solvatomorphs of the same Fe(ii) complex have been reported to display completely different SCO transitions due to tiny differences in their crystal environments. In this paper, we unravel the reasons.

Spin-crossover in an iron(iii) complex showing a broad thermal hysteresis

2021 ◽  
Author(s):  
Cyril Rajnák ◽  
Romana Mičová ◽  
Ján Moncoľ ◽  
Ľubor Dlháň ◽  
Christoph Krüger ◽  
...  
Keyword(s):  
Schiff Base ◽  
Schiff Base Ligand ◽  
Spin Crossover ◽  
Thermal Hysteresis ◽  
Mononuclear Complex ◽  
Hysteresis Width ◽  
Thermally Induced

A pentadentate Schiff-base ligand 3,5Cl-L2− and NCSe− form a iron(iii) mononuclear complex [Fe(3,5Cl-L)(NCSe)], which shows a thermally induced spin crossover with a broad hysteresis width of 24 K between 123 K (warming) and 99 K (cooling).

Dynamic and static muon-spin relaxation observed above and below the spin-crossover in Fe(II) complexes

2004 ◽  
Vol 114 ◽  
pp. 601-605 ◽  
Author(s):  
S. J. Blundell ◽  
T. Lancaster ◽  
F. L. Pratt ◽  
C. A. Steer ◽  
M. L. Brooks ◽  
...  
Keyword(s):  
Spin Relaxation ◽  
Spin Crossover ◽  
Muon Spin ◽  
Muon Spin Relaxation

Assessing the Calculation of Exchange Coupling Constants and Spin Crossover Gaps Using the Approximate Projection Model to Improve Density Function Calculations

2019 ◽  
Author(s):  
Xianghai Sheng ◽  
Lee Thompson ◽  
Hrant Hratchian
Keyword(s):  
Density Functional Theory ◽  
Exchange Coupling ◽  
Density Functional ◽  
Spin Crossover ◽  
Coupling Constants ◽  
Spin Projection ◽  
Coupling Constant ◽  
Projection Model ◽  
Functional Theory

This work evaluates the quality of exchange coupling constant and spin crossover gap calculations using density functional theory corrected by the Approximate Projection model. Results show that improvements using the Approximate Projection model range from modest to significant. This study demonstrates that, at least for the class of systems examined here, spin-projection generally improves the quality of density functional theory calculations of J-coupling constants and spin crossover gaps. Furthermore, it is shown that spin-projection can be important for both geometry optimization and energy evaluations. The Approximate Project model provides an affordable and practical approach for effectively correcting spin-contamination errors in molecular exchange coupling constant and spin crossover gap calculations.

Abrupt spin crossover in iron(iii) complexes with aromatic anions

2019 ◽  
Vol 48 (41) ◽  
pp. 15515-15520 ◽  
Author(s):  
Sharon E. Lazaro ◽  
Adil Alkaş ◽  
Seok J. Lee ◽  
Shane G. Telfer ◽  
Keith S. Murray ◽  
...  
Keyword(s):  
Transition Temperature ◽  
Spin Crossover ◽  
Spin Transition ◽  
Halogen Bonds ◽  
Aromatic Anions

Two iron(iii) complexes, [Fe(qsal-X)2]OTs·nH2O, are found to exhibit abrupt spin crossover with the spin transition temperature substituent dependent, and X⋯O halogen bonds linking the spin centres.

Single crystal to single crystal transformation of spin-crossover coordination polymers from 3D frameworks to 2D layers

2021 ◽  
Vol 9 (15) ◽  
pp. 5082-5087
Author(s):  
Yu Gong ◽  
Wang-Kang Han ◽  
Hui-Shu Lu ◽  
Qing-Tao Hu ◽  
Huan Tu ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Single Crystal ◽  
Coordination Polymers ◽  
Ligand Exchange ◽  
Spin Crossover ◽  
Metal Organic Frameworks ◽  
Crystal Transformation ◽  
Metal Organic

New Hofmann-type metal–organic frameworks display rare and complete ligand exchange induced single crystal to single crystal transformations from 3D frameworks to 2D layers, accompanied by magnetic properties transition from two-step SCO behavior to hysteretic SCO behavior.

Influence of ligand substituent conformation on the spin state of an iron(ii)/di(pyrazol-1-yl)pyridine complex

2021 ◽  
Vol 50 (10) ◽  
pp. 3464-3467
Author(s):  
Rafal Kulmaczewski ◽  
Mark J. Howard ◽  
Malcolm A. Halcrow
Keyword(s):  
Spin State ◽  
Spin Crossover ◽  
Solution Phase ◽  
Pyridine Complex

The temperature of the solution-phase spin-crossover equilibrium in iron(ii) complexes of 4-alkylsulfanyl-2,6-di{pyrazol-1-yl}pyridine (bppSR) complexes depends strongly on the alkylsulfanyl substituent.

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