Fixed spin effect on a phase switching of an Ising model under constant excitation: Study for impurity effect on photoinduced spin-state switching in transition metal complexes

Polyhedron ◽  
2005 ◽  
Vol 24 (16-17) ◽  
pp. 2676-2679 ◽  
Author(s):  
Tohru Kawamoto ◽  
Shuji Abe
Keyword(s):  
Ising Model ◽  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Spin State ◽  
Impurity Effect ◽  
Spin Effect ◽  
Phase Switching ◽  
State Switching

scholarly journals Light-controlled spin-state-switching rearrangements of transition metal complexes with photochromic ligands

2017 ◽  
Vol 89 (8) ◽  
pp. 985-1005 ◽  
Author(s):  
Vladimir I. Minkin ◽  
Andrey G. Starikov ◽  
Alyona A. Starikova
Keyword(s):  
Magnetic Properties ◽  
Transition Metal ◽  
Dft Calculations ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Spin State ◽  
Spin Crossover ◽  
State Switching ◽  
Configurational Isomerization

Abstract New families of the transition metal complexes with photochromic ligands manifesting photoswitchable magnetic properties determined by the light-induced spin-crossover and configurational isomerization rearrangements are theoretically designed by means of DFT calculations of electromeric forms of the complexes.

scholarly journals Should External Heavy-Atom Effects be Expected in Transition Metal Complexes?

2018 ◽  
Author(s):  
Justin Lomont ◽  
Son Nguyen ◽  
Charles Harris
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Spin State ◽  
Computational Study ◽  
Heavy Atom ◽  
Minimum Energy ◽  
Free Energy Barrier ◽  
Heavy Atom Effect ◽  
Atom Effect

Spin state changes frequently play a key role in the reactivity of transition metal complexes. The rates of spin-forbidden reactions are mediated both by the free energy barrier connecting reactants and products, as well as the strength of spin-orbit coupling (SOC) between the relevant electronic states. Since the 1950’s, there have been numerous demonstrations of external heavy-atom effects on organic molecules, in which a heavy atom, not chemically bonded to the molecule undergoing a change in spin state, perturbs the strength of SOC via an intermolecular effect. However, the potential role of external heavy atom effects on the rates of reactions involving transition metal complexes remains almost entirely unexplored. We report a computational investigation into the changes in SOC that occur along a bimolecular reaction coordinate when an incoming atom coordinates to the prototypical triplet reaction intermediate Fe(CO)4. The calculated changes in SOC are compared for molecules containing atoms ranging in atomic number from Z = 8 to Z = 53 approaching the Fe center (ZFe =26). No evidence for an external heavy atom effect was found, and the changes in SOC with the approach of each incoming group were similar in magnitude. In fact, when taking into account the different minimum energy crossing point geometries for the different incoming groups, the opposite of an external heavy atom effect trend is predicted for this reaction. The results of this computational study suggest that external heavy atom effects are unlikely to have a significant effect on the rates of spin-forbidden reactions for transition metal complexes. <br>

Revisiting the role of exact exchange in DFT spin-state energetics of transition metal complexes

2014 ◽  
Vol 16 (28) ◽  
pp. 14479-14488 ◽  
Author(s):  
Mariusz Radoń
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Spin State ◽  
Exact Exchange ◽  
Metal Ligand

Sensitivity of DFT spin-state energetics to exact exchange is rooted in the description of metal–ligand bonding.

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