Spin-Crossover Effects in Reversible O2 Binding on a Dinuclear Cobalt(II) Complex

2020 ◽  
Vol 124 (49) ◽  
pp. 26843-26850
Author(s):  
Jifeng Sun ◽  
Hanjun Fang ◽  
Peter I. Ravikovitch ◽  
David S. Sholl
Keyword(s):  
Spin Crossover ◽  
Crossover Effects ◽  
O2 Binding

scholarly journals Surface Charge and Electrostatic Spin Crossover Effects in CoN4 Electrocatalysts

ACS Catalysis ◽  
2020 ◽  
Vol 10 (20) ◽  
pp. 12148-12155
Author(s):  
Zhiyao Duan ◽  
Graeme Henkelman
Keyword(s):  
Surface Charge ◽  
Spin Crossover ◽  
Crossover Effects

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).

Spousal influence on commitment to the military: Indirect crossover effects

2009 ◽  
Author(s):  
Mahima Saxena ◽  
Rebecca A. Bull ◽  
Stephen G. Green ◽  
Howard M. Weiss
Keyword(s):  
Crossover Effects ◽  
Spousal Influence ◽  
The Military

Multiple Crossover Effects and Nonlinear Effects on Socio-Cultural Adjustment

2004 ◽  
Author(s):  
Riki Takeuchi ◽  
David P. Lepak ◽  
Sophia Marinova ◽  
Seokhwa Yun
Keyword(s):  
Nonlinear Effects ◽  
Cultural Adjustment ◽  
Crossover Effects

Crossover effects of postdeployment mental health among soldiers and their children

2011 ◽  
Author(s):  
Robert R. Sinclair ◽  
Kathleen M. Wright ◽  
Rachel D. Eckford ◽  
Crystal M. Burnette
Keyword(s):  
Mental Health ◽  
Crossover Effects

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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