Reversible and Irreversible Vapor-Induced Guest Molecule Exchange in Spin-Crossover Compounds

2011 ◽  
Vol 50 (17) ◽  
pp. 8553-8564 ◽  
Author(s):  
Rong-Jia Wei ◽  
Jun Tao ◽  
Rong-Bin Huang ◽  
Lan-Sun Zheng
Keyword(s):  
Guest Molecule ◽  
Spin Crossover

scholarly journals Increasing spin crossover cooperativity in 2D Hofmann-type materials with guest molecule removal

2018 ◽  
Vol 9 (25) ◽  
pp. 5623-5629 ◽  
Author(s):  
Katrina A. Zenere ◽  
Samuel G. Duyker ◽  
Elzbieta Trzop ◽  
Eric Collet ◽  
Bun Chan ◽  
...  
Keyword(s):  
Ambient Temperature ◽  
Guest Molecule ◽  
Spin Crossover ◽  
Guest Molecules ◽  
Ligand Interactions ◽  
Wide Hysteresis

Ambient temperature spin crossover with wide hysteresis has been achieved in 2D Hofmann-type materials, where removal of guest molecules optimises ligand–ligand interactions, resulting in increased cooperativity.

Guest Molecule Inserted Spin Crossover Complexes: Fe[4-(3-Pentyl)pyridine]2[Au(CN)2]2·Guest

2017 ◽  
Vol 46 (5) ◽  
pp. 747-749 ◽  
Author(s):  
Yusuke Ueki ◽  
Jun Okabayashi ◽  
Takafumi Kitazawa
Keyword(s):  
Guest Molecule ◽  
Spin Crossover ◽  
Spin Crossover Complexes

scholarly journals Guest-Dependent Stabilization of the Low Spin State in Spin-Crossover Metal-Organic Frameworks

2018 ◽  
Author(s):  
C. Huy Pham ◽  
Francesco Paesani
Keyword(s):  
Spin State ◽  
Guest Molecule ◽  
Spin Crossover ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Gas Detection ◽  
Rotational Mobility ◽  
Guest Molecules ◽  
In Silico Modeling ◽  
Metal Organic

<div> <div> <div> <p>Computer simulations are carried out to characterize the variation of spin crossover (SCO) behavior of the prototypical {Fe(pz)[Pt(CN)4]} metal-organic framework (MOF) upon adsorption of chemically and structurally different guest molecules. A detailed analysis of both strength and anisotropy of guest molecule-framework interactions reveals direct correlations between the mobility of the guest molecules inside the MOF pores, the rotational mobility of the pyrazine rings of the framework, and the stabilization of the low-spin state of the material. Based on these correlations, precise molecular criteria are established for predicting the spin state of {Fe(pz)[Pt(CN)4]} upon guest adsorption. Finally, predictions of the SCO temperature upon adsorption of various toxic gases demonstrate that in silico modeling can provide fundamental insights and design principles for the development of spin-crossover MOFs for applications in gas detection and chemical sensing. </p> </div> </div> </div>

scholarly journals Guest-Dependent Stabilization of the Low Spin State in Spin-Crossover Metal-Organic Frameworks

2018 ◽  
Author(s):  
C. Huy Pham ◽  
Francesco Paesani
Keyword(s):  
Spin State ◽  
Guest Molecule ◽  
Spin Crossover ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Gas Detection ◽  
Rotational Mobility ◽  
Guest Molecules ◽  
In Silico Modeling ◽  
Metal Organic

<div> <div> <div> <p>Computer simulations are carried out to characterize the variation of spin crossover (SCO) behavior of the prototypical {Fe(pz)[Pt(CN)4]} metal-organic framework (MOF) upon adsorption of chemically and structurally different guest molecules. A detailed analysis of both strength and anisotropy of guest molecule-framework interactions reveals direct correlations between the mobility of the guest molecules inside the MOF pores, the rotational mobility of the pyrazine rings of the framework, and the stabilization of the low-spin state of the material. Based on these correlations, precise molecular criteria are established for predicting the spin state of {Fe(pz)[Pt(CN)4]} upon guest adsorption. Finally, predictions of the SCO temperature upon adsorption of various toxic gases demonstrate that in silico modeling can provide fundamental insights and design principles for the development of spin-crossover MOFs for applications in gas detection and chemical sensing. </p> </div> </div> </div>

scholarly journals Synthesis and Applications of New Spin Crossover Compounds

Crystals ◽  
2019 ◽  
Vol 9 (8) ◽  
pp. 382 ◽  
Author(s):  
Takafumi Kitazawa
Keyword(s):  
Electromagnetic Field ◽  
Transition Metal ◽  
Guest Molecule ◽  
Spin Crossover ◽  
Nuclear Decay ◽  
Stable States ◽  
Molecular Switching ◽  
X Ray ◽  
Field Radiation ◽  
External Stimuli

The spin crossover (SCO) between multi-stable states in transition metal material is one of the attractive molecular switching phenomena which is responsive to various external stimuli such as temperature, pressure, light, electromagnetic field, radiation, nuclear decay, soft-X-ray, guest molecule inclusion, chemical environments and so forth [...]

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.

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