ChemInform Abstract: Modeling Transition Metal Complexes in the Framework of the Spin-Crossover Phenomenon: A DFT Perspective

ChemInform ◽  
2014 ◽  
Vol 45 (42) ◽  
pp. no-no
Author(s):  
Latevi Max Lawson Daku
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Spin Crossover

Reversible Redox, Spin Crossover, and Superexchange Coupling in 3d Transition-Metal Complexes of Bis -azinyl Analogues of 2,2′:6′,2′′-Terpyridine

2018 ◽  
Vol 2018 (10) ◽  
pp. 1212-1223 ◽  
Author(s):  
Yixin Zhang ◽  
Katie L. M. Harriman ◽  
Gabriel Brunet ◽  
Amélie Pialat ◽  
Bulat Gabidullin ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Spin Crossover ◽  
Reversible Redox ◽  
Superexchange Coupling

scholarly journals Spin-crossover and high-spin iron(ii) complexes as chemical shift19F magnetic resonance thermometers

2017 ◽  
Vol 8 (3) ◽  
pp. 2448-2456 ◽  
Author(s):  
Agnes E. Thorarinsdottir ◽  
Alexandra I. Gaudette ◽  
T. David Harris
Keyword(s):  
Magnetic Resonance ◽  
Chemical Shift ◽  
Transition Metal ◽  
Metal Complexes ◽  
High Spin ◽  
Transition Metal Complexes ◽  
Spin Crossover ◽  
Potential Utility ◽  
High Spin Iron

The potential utility of paramagnetic transition metal complexes as chemical shift19F magnetic resonance (MR) thermometers is demonstrated.

scholarly journals Spin Crossover in 3D Metal Centers Binding Halide-Containing Ligands: Magnetism, Structure and Computational Studies

2020 ◽  
Vol 12 (6) ◽  
pp. 2512 ◽  
Author(s):  
Paulo N. Martinho ◽  
Frederico F. Martins ◽  
Nuno A. G. Bandeira ◽  
Maria José Calhorda
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Intermolecular Interactions ◽  
Transition Metal Complexes ◽  
Density Functional ◽  
Spin Crossover ◽  
Experimental Studies ◽  
Functional Materials ◽  
Ligand Field ◽  
Other Information

The capability of a given substance to change its spin state by the action of a stimulus, such as a change in temperature, is by itself a very challenging property. Its interest is increased by the potential applications and the need to find sustainable functional materials. 3D transition metal complexes, mainly with octahedral geometry, display this property when coordinated to particular sets of ligands. The prediction of this behavior has been attempted by many authors. It is, however, made very difficult because spin crossover (SCO), as it is called, occurs most often in the solid state, where besides complexes, counter ions, and solvents are also present in many cases. Intermolecular interactions definitely play a major role in SCO. In this review, we decided to analyze SCO in mono- and binuclear transition metal complexes containing halogens as ligands or as substituents of the ligands. The aim was to try and find trends in the properties which might be correlated to halogen substitution patterns. Besides a revision of the properties, we analyzed structures and other information. We also tried to build a simple model to run Density Functional Theory (DFT) calculations and calculate several parameters hoping to find correlations between calculated indices and SCO data. Although there are many experimental studies and single-crystal X-ray diffraction structures, there are only few examples with the F, Cl, Br and series. When their intermolecular interactions were not very different, T1/2 (temperature with 50% high spin and 50% low spin states) usually increased with the calculated ligand field parameter (Δoct) within a given family. A way to predict SCO remains elusive.

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.

Mechanochemical changes on cyclometalated Ir(iii) acyclic carbene complexes – design and tuning of luminescent mechanochromic transition metal complexes

2020 ◽  
Vol 7 (3) ◽  
pp. 786-794 ◽  
Author(s):  
Jingqi Han ◽  
Kin-Man Tang ◽  
Shun-Cheung Cheng ◽  
Chi-On Ng ◽  
Yuen-Kiu Chun ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Carbene Complexes ◽  
New Class

A new class of luminescent cyclometalated Ir(iii) complexes with readily tunable mechanochromic properties derived from the mechanically induced trans-to-cis isomerization have been developed.

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